2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid

C46H66N16O12S2 — CID 135035701

IUPAC2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28-,29-,30-,33-/m0/s1
InChIKeyWLYAGLFEKFHTPS-ODPDCLKQSA-N
MW1099.27 g/mol
LogP-2.40
Rot. Bonds13

About 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid

2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid (PubChem CID 135035701) has the molecular formula C46H66N16O12S2 and a molecular weight of 1099.27 g/mol. Its IUPAC name is 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
PubChem CID135035701
Molecular FormulaC46H66N16O12S2
Molecular Weight1099.27 g/mol
Exact Mass1098.45
IUPAC Name2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28-,29-,30-,33-/m0/s1
InChIKeyWLYAGLFEKFHTPS-ODPDCLKQSA-N
XLogP-2.40
TPSA429.50 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.27
LogP ≤ 5-2.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-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

Related Compounds

2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 18446205
3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
CID 10284193
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide
CID 10191330
2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
CID 155539211
2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135
(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 146032896
(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-12-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxamide
CID 155524026
2-[3-[(3S,6S,9S,12S,15S,26S,29S)-26-benzyl-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,25,28-octaoxo-12-propan-2-yl-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-15-yl]propyl]guanidine
CID 59391863
3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 10463645
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-6-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 164626684

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid?
The IUPAC name of 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid (CID 135035701) is 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid.
What is the SMILES notation for 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid?
The canonical SMILES for 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid?
The InChIKey is WLYAGLFEKFHTPS-ODPDCLKQSA-N. The full InChI is InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28-,29-,30-,33-/m0/s1.
What are the key properties of 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid?
2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid has a molecular weight of 1099.27 g/mol, XLogP of -2.40, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,9S,12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid is sourced from PubChem (CID 135035701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).