(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C44H58N8O14 — CID 177496409

IUPAC(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C44H58N8O14/c1-24(2)19-30-40(61)51-32(22-36(55)56)42(63)47-28(38(59)50-33(23-37(57)58)43(64)52-34(44(65)66)21-27-13-8-5-9-14-27)15-10-18-45-35(54)17-16-29(39(60)49-30)48-41(62)31(46-25(3)53)20-26-11-6-4-7-12-26/h4-9,11-14,24,28-34H,10,15-23H2,1-3H3,(H,45,54)(H,46,53)(H,47,63)(H,48,62)(H,49,60)(H,50,59)(H,51,61)(H,52,64)(H,55,56)(H,57,58)(H,65,66)/t28-,29?,30?,31-,32?,33-,34-/m0/s1
InChIKeyZSYHRZDRMWBQAY-RDOUSGOFSA-N
MW922.99 g/mol
LogP-1.34
Rot. Bonds18

About (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 177496409) has the molecular formula C44H58N8O14 and a molecular weight of 922.99 g/mol. Its IUPAC name is (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID177496409
Molecular FormulaC44H58N8O14
Molecular Weight922.99 g/mol
Exact Mass922.41
IUPAC Name(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C44H58N8O14/c1-24(2)19-30-40(61)51-32(22-36(55)56)42(63)47-28(38(59)50-33(23-37(57)58)43(64)52-34(44(65)66)21-27-13-8-5-9-14-27)15-10-18-45-35(54)17-16-29(39(60)49-30)48-41(62)31(46-25(3)53)20-26-11-6-4-7-12-26/h4-9,11-14,24,28-34H,10,15-23H2,1-3H3,(H,45,54)(H,46,53)(H,47,63)(H,48,62)(H,49,60)(H,50,59)(H,51,61)(H,52,64)(H,55,56)(H,57,58)(H,65,66)/t28-,29?,30?,31-,32?,33-,34-/m0/s1
InChIKeyZSYHRZDRMWBQAY-RDOUSGOFSA-N
XLogP-1.34
TPSA344.70 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 5-1.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic 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

(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10606117
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 10169285
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
CID 155436627
(2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 167087825
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S,5S,8S,17S)-17-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
CID 91667573
(2S,5R,8S,11S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,16,20-pentaoxo-1,4,7,10,15-pentazacycloicosane-11-carboxamide
CID 134557708
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 127033836
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 123287924

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 177496409) is (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is ZSYHRZDRMWBQAY-RDOUSGOFSA-N. The full InChI is InChI=1S/C44H58N8O14/c1-24(2)19-30-40(61)51-32(22-36(55)56)42(63)47-28(38(59)50-33(23-37(57)58)43(64)52-34(44(65)66)21-27-13-8-5-9-14-27)15-10-18-45-35(54)17-16-29(39(60)49-30)48-41(62)31(46-25(3)53)20-26-11-6-4-7-12-26/h4-9,11-14,24,28-34H,10,15-23H2,1-3H3,(H,45,54)(H,46,53)(H,47,63)(H,48,62)(H,49,60)(H,50,59)(H,51,61)(H,52,64)(H,55,56)(H,57,58)(H,65,66)/t28-,29?,30?,31-,32?,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 922.99 g/mol, XLogP of -1.34, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(8S)-16-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177496409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).