(2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid

C91H127ClN22O25S — CID 174284829

About (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid

(2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid (PubChem CID 174284829) has the molecular formula C91H127ClN22O25S and a molecular weight of 1996.67 g/mol. Its IUPAC name is (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid
• PubChem CID: 174284829
• Molecular Formula: C91H127ClN22O25S
• Molecular Weight: 1996.67 g/mol
• Exact Mass: 1994.88
• IUPAC Name: (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid
• SMILES: C[C@H]1NC(=O)CSC[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CCCCNC(=O)N2CCN(CC(=O)O)CC2)NC(=O)[C@H](Cc2cn(C)c3c(Cl)cccc23)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cccnc2)N(C)C1=O
• InChI: InChI=1S/C91H127ClN22O25S/c1-49-88(135)112(6)68(39-51-17-16-33-96-43-51)85(132)105-64(42-70(95)117)82(129)108-76(52-18-13-19-52)87(134)101-60(24-9-11-32-93)89(136)111(5)67(29-31-73(121)122)84(131)104-62(41-54-45-110(4)77-56(54)21-14-22-57(77)92)80(127)99-58(23-10-12-34-97-91(139)114-37-35-113(36-38-114)46-74(123)124)78(125)103-63(40-53-44-109(3)66-26-8-7-20-55(53)66)81(128)107-75(50(2)115)86(133)100-59(25-15-27-69(94)116)79(126)106-65(47-140-48-71(118)98-49)83(130)102-61(90(137)138)28-30-72(119)120/h7-8,14,16-17,20-22,26,33,43-45,49-50,52,58-65,67-68,75-76,115H,9-13,15,18-19,23-25,27-32,34-42,46-48,93H2,1-6H3,(H2,94,116)(H2,95,117)(H,97,139)(H,98,118)(H,99,127)(H,100,133)(H,101,134)(H,102,130)(H,103,125)(H,104,131)(H,105,132)(H,106,126)(H,107,128)(H,108,129)(H,119,120)(H,121,122)(H,123,124)(H,137,138)/t49-,50-,58+,59+,60+,61-,62+,63+,64+,65+,67+,68+,75+,76+/m1/s1
• InChIKey: JNFBIJGJCSYQAQ-KJGRIPJBSA-N
• XLogP: -3.26
• TPSA: 700.68 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.67
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid (CID 174284829) is (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid is C[C@H]1NC(=O)CSC[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CCCCNC(=O)N2CCN(CC(=O)O)CC2)NC(=O)[C@H](Cc2cn(C)c3c(Cl)cccc23)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cccnc2)N(C)C1=O.

What is the InChIKey of (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid?

The InChIKey is JNFBIJGJCSYQAQ-KJGRIPJBSA-N. The full InChI is InChI=1S/C91H127ClN22O25S/c1-49-88(135)112(6)68(39-51-17-16-33-96-43-51)85(132)105-64(42-70(95)117)82(129)108-76(52-18-13-19-52)87(134)101-60(24-9-11-32-93)89(136)111(5)67(29-31-73(121)122)84(131)104-62(41-54-45-110(4)77-56(54)21-14-22-57(77)92)80(127)99-58(23-10-12-34-97-91(139)114-37-35-113(36-38-114)46-74(123)124)78(125)103-63(40-53-44-109(3)66-26-8-7-20-55(53)66)81(128)107-75(50(2)115)86(133)100-59(25-15-27-69(94)116)79(126)106-65(47-140-48-71(118)98-49)83(130)102-61(90(137)138)28-30-72(119)120/h7-8,14,16-17,20-22,26,33,43-45,49-50,52,58-65,67-68,75-76,115H,9-13,15,18-19,23-25,27-32,34-42,46-48,93H2,1-6H3,(H2,94,116)(H2,95,117)(H,97,139)(H,98,118)(H,99,127)(H,100,133)(H,101,134)(H,102,130)(H,103,125)(H,104,131)(H,105,132)(H,106,126)(H,107,128)(H,108,129)(H,119,120)(H,121,122)(H,123,124)(H,137,138)/t49-,50-,58+,59+,60+,61-,62+,63+,64+,65+,67+,68+,75+,76+/m1/s1.

What are the key properties of (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid?

(2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid has a molecular weight of 1996.67 g/mol, XLogP of -3.26, 34 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-24-(4-aminobutyl)-6-(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-18-[(7-chloro-1-methylindol-3-yl)methyl]-27-cyclobutyl-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12-[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-33-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 174284829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).