2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid

C33H51N7O7 — CID 172606373

IUPAC2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid
SMILESCCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)C(C)[C@H](C)CC1=O
InChIInChI=1S/C33H51N7O7/c1-4-5-7-14-24-27(41)16-20(2)21(3)23(13-10-15-36-33(34)35)30(45)37-19-28(42)38-26(18-29(43)44)32(47)40-25(31(46)39-24)17-22-11-8-6-9-12-22/h6,8-9,11-12,20-21,23-26H,4-5,7,10,13-19H2,1-3H3,(H,37,45)(H,38,42)(H,39,46)(H,40,47)(H,43,44)(H4,34,35,36)/t20-,21?,23-,24+,25-,26+/m1/s1
InChIKeyZHFBFRJYZIUXOH-MAEMJWFSSA-N
MW657.81 g/mol
LogP0.77
Rot. Bonds12

About 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid

2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid (PubChem CID 172606373) has the molecular formula C33H51N7O7 and a molecular weight of 657.81 g/mol. Its IUPAC name is 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid
PubChem CID172606373
Molecular FormulaC33H51N7O7
Molecular Weight657.81 g/mol
Exact Mass657.38
IUPAC Name2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid
SMILESCCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)C(C)[C@H](C)CC1=O
InChIInChI=1S/C33H51N7O7/c1-4-5-7-14-24-27(41)16-20(2)21(3)23(13-10-15-36-33(34)35)30(45)37-19-28(42)38-26(18-29(43)44)32(47)40-25(31(46)39-24)17-22-11-8-6-9-12-22/h6,8-9,11-12,20-21,23-26H,4-5,7,10,13-19H2,1-3H3,(H,37,45)(H,38,42)(H,39,46)(H,40,47)(H,43,44)(H4,34,35,36)/t20-,21?,23-,24+,25-,26+/m1/s1
InChIKeyZHFBFRJYZIUXOH-MAEMJWFSSA-N
XLogP0.77
TPSA235.17 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 50.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid with MolForge

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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
(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,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-[(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
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-[(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-[(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
2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 158661315
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 71574453
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid?
The IUPAC name of 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid (CID 172606373) is 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid?
The canonical SMILES for 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid is CCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)C(C)[C@H](C)CC1=O.
What is the InChIKey of 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid?
The InChIKey is ZHFBFRJYZIUXOH-MAEMJWFSSA-N. The full InChI is InChI=1S/C33H51N7O7/c1-4-5-7-14-24-27(41)16-20(2)21(3)23(13-10-15-36-33(34)35)30(45)37-19-28(42)38-26(18-29(43)44)32(47)40-25(31(46)39-24)17-22-11-8-6-9-12-22/h6,8-9,11-12,20-21,23-26H,4-5,7,10,13-19H2,1-3H3,(H,37,45)(H,38,42)(H,39,46)(H,40,47)(H,43,44)(H4,34,35,36)/t20-,21?,23-,24+,25-,26+/m1/s1.
What are the key properties of 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid?
2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid has a molecular weight of 657.81 g/mol, XLogP of 0.77, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid is sourced from PubChem (CID 172606373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).