3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid

C72H82FN13O16S — CID 25069303

IUPAC3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(NC(=O)CCCNC(=O)C(N)CCC(=O)NCCNc3cccc4c(S(=O)(=O)O)cccc34)cc2F)C(=O)N[C@@H](COCc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C72H82FN13O16S/c1-44-11-6-12-45(37-44)39-60(82-67(91)55-30-27-51(40-56(55)73)80-64(88)20-10-34-78-68(92)57(74)31-32-63(87)76-36-35-75-58-18-8-16-54-53(58)15-9-19-62(54)103(99,100)101)70(94)83-61(43-102-42-46-13-7-14-48(38-46)71(95)96)69(93)79-41-65(89)81-59(72(97)98)17-4-5-33-77-66(90)47-21-23-49(24-22-47)84-85-50-25-28-52(29-26-50)86(2)3/h6-9,11-16,18-19,21-30,37-38,40,57,59-61,75H,4-5,10,17,20,31-36,39,41-43,74H2,1-3H3,(H,76,87)(H,77,90)(H,78,92)(H,79,93)(H,80,88)(H,81,89)(H,82,91)(H,83,94)(H,95,96)(H,97,98)(H,99,100,101)/b85-84+/t57?,59-,60-,61-/m0/s1
InChIKeyGBILVBCBHMKLKD-ILFLIEAXSA-N
MW1436.59 g/mol
LogP6.21
Rot. Bonds39

About 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid

3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid (PubChem CID 25069303) has the molecular formula C72H82FN13O16S and a molecular weight of 1436.59 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid
PubChem CID25069303
Molecular FormulaC72H82FN13O16S
Molecular Weight1436.59 g/mol
Exact Mass1435.57
IUPAC Name3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(NC(=O)CCCNC(=O)C(N)CCC(=O)NCCNc3cccc4c(S(=O)(=O)O)cccc34)cc2F)C(=O)N[C@@H](COCc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C72H82FN13O16S/c1-44-11-6-12-45(37-44)39-60(82-67(91)55-30-27-51(40-56(55)73)80-64(88)20-10-34-78-68(92)57(74)31-32-63(87)76-36-35-75-58-18-8-16-54-53(58)15-9-19-62(54)103(99,100)101)70(94)83-61(43-102-42-46-13-7-14-48(38-46)71(95)96)69(93)79-41-65(89)81-59(72(97)98)17-4-5-33-77-66(90)47-21-23-49(24-22-47)84-85-50-25-28-52(29-26-50)86(2)3/h6-9,11-16,18-19,21-30,37-38,40,57,59-61,75H,4-5,10,17,20,31-36,39,41-43,74H2,1-3H3,(H,76,87)(H,77,90)(H,78,92)(H,79,93)(H,80,88)(H,81,89)(H,82,91)(H,83,94)(H,95,96)(H,97,98)(H,99,100,101)/b85-84+/t57?,59-,60-,61-/m0/s1
InChIKeyGBILVBCBHMKLKD-ILFLIEAXSA-N
XLogP6.21
TPSA437.01 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.59
LogP ≤ 56.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid (CID 25069303) is 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)c2ccc(NC(=O)CCCNC(=O)C(N)CCC(=O)NCCNc3cccc4c(S(=O)(=O)O)cccc34)cc2F)C(=O)N[C@@H](COCc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid?
The InChIKey is GBILVBCBHMKLKD-ILFLIEAXSA-N. The full InChI is InChI=1S/C72H82FN13O16S/c1-44-11-6-12-45(37-44)39-60(82-67(91)55-30-27-51(40-56(55)73)80-64(88)20-10-34-78-68(92)57(74)31-32-63(87)76-36-35-75-58-18-8-16-54-53(58)15-9-19-62(54)103(99,100)101)70(94)83-61(43-102-42-46-13-7-14-48(38-46)71(95)96)69(93)79-41-65(89)81-59(72(97)98)17-4-5-33-77-66(90)47-21-23-49(24-22-47)84-85-50-25-28-52(29-26-50)86(2)3/h6-9,11-16,18-19,21-30,37-38,40,57,59-61,75H,4-5,10,17,20,31-36,39,41-43,74H2,1-3H3,(H,76,87)(H,77,90)(H,78,92)(H,79,93)(H,80,88)(H,81,89)(H,82,91)(H,83,94)(H,95,96)(H,97,98)(H,99,100,101)/b85-84+/t57?,59-,60-,61-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid?
3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid has a molecular weight of 1436.59 g/mol, XLogP of 6.21, 39 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-2-[[4-[4-[[2-amino-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-[[2-[[(1S)-1-carboxy-5-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]benzoic acid is sourced from PubChem (CID 25069303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).