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

C28H39N9O8 — CID 134826470

IUPAC2-[(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
SMILESNC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C28H39N9O8/c29-28(30)31-10-4-8-17-24(42)32-14-22(39)35-18(13-23(40)41)25(43)36-19(12-16-6-2-1-3-7-16)27(45)37-11-5-9-20(37)26(44)33-15-21(38)34-17/h1-3,6-7,17-20H,4-5,8-15H2,(H,32,42)(H,33,44)(H,34,38)(H,35,39)(H,36,43)(H,40,41)(H4,29,30,31)/t17-,18-,19-,20-/m0/s1
InChIKeyGUOSIKCQILJPGN-MUGJNUQGSA-N
MW629.68 g/mol
LogP-3.55
Rot. Bonds8

About 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

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 (PubChem CID 134826470) has the molecular formula C28H39N9O8 and a molecular weight of 629.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID134826470
Molecular FormulaC28H39N9O8
Molecular Weight629.68 g/mol
Exact Mass629.29
IUPAC Name2-[(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
SMILESNC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C28H39N9O8/c29-28(30)31-10-4-8-17-24(42)32-14-22(39)35-18(13-23(40)41)25(43)36-19(12-16-6-2-1-3-7-16)27(45)37-11-5-9-20(37)26(44)33-15-21(38)34-17/h1-3,6-7,17-20H,4-5,8-15H2,(H,32,42)(H,33,44)(H,34,38)(H,35,39)(H,36,43)(H,40,41)(H4,29,30,31)/t17-,18-,19-,20-/m0/s1
InChIKeyGUOSIKCQILJPGN-MUGJNUQGSA-N
XLogP-3.55
TPSA267.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 5-3.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
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
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
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-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 155516308
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044
2-[(2R,5S,8S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-15-methylidene-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 143944789
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-ethyl-12-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
CID 175742201
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(3-aminopropyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 23730588
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
2-[(2R,5S,9S)-5-benzyl-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 44628053
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10919651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 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?
The InChIKey is GUOSIKCQILJPGN-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H39N9O8/c29-28(30)31-10-4-8-17-24(42)32-14-22(39)35-18(13-23(40)41)25(43)36-19(12-16-6-2-1-3-7-16)27(45)37-11-5-9-20(37)26(44)33-15-21(38)34-17/h1-3,6-7,17-20H,4-5,8-15H2,(H,32,42)(H,33,44)(H,34,38)(H,35,39)(H,36,43)(H,40,41)(H4,29,30,31)/t17-,18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 629.68 g/mol, XLogP of -3.55, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134826470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).