2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid

C113H147N29O34S3 — CID 165359774

IUPAC2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2csc(n2)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,82+,91-,92+/m1/s1
InChIKeyRZFSXQCTAPBBLA-RJQAEWDUSA-N
MW2551.79 g/mol
LogP-9.23
Rot. Bonds28

About 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid

2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid (PubChem CID 165359774) has the molecular formula C113H147N29O34S3 and a molecular weight of 2551.79 g/mol. Its IUPAC name is 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
PubChem CID165359774
Molecular FormulaC113H147N29O34S3
Molecular Weight2551.79 g/mol
Exact Mass2549.98
IUPAC Name2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2csc(n2)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,82+,91-,92+/m1/s1
InChIKeyRZFSXQCTAPBBLA-RJQAEWDUSA-N
XLogP-9.23
TPSA994.05 Ų
H-Bond Donors33
H-Bond Acceptors39
Rotatable Bonds28
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.79
LogP ≤ 5-9.23
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1039

Analyze 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid?
The IUPAC name of 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid (CID 165359774) is 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid.
What is the SMILES notation for 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid?
The canonical SMILES for 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2csc(n2)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid?
The InChIKey is RZFSXQCTAPBBLA-RJQAEWDUSA-N. The full InChI is InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,82+,91-,92+/m1/s1.
What are the key properties of 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid?
2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid has a molecular weight of 2551.79 g/mol, XLogP of -9.23, 28 rotatable bonds, 33 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,9S,15R,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67R,70R,73R,76R)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid is sourced from PubChem (CID 165359774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).