(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C95H118N14O27S2 — CID 171479277

IUPAC(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)c6ccc(C(=O)C(CS(=O)(=O)c7ccc(C)cc7)CS(=O)(=O)c7ccc(C)cc7)cc6)C(C)C)cc4)CC5)CC3)cc2N=C(NC(=O)OCc2cnc([N+](=O)[O-])n2C)C1
InChIInChI=1S/C95H118N14O27S2/c1-8-34-107(36-37-110)90(119)69-50-68-19-20-72(53-80(68)102-81(52-69)104-93(121)135-58-75-55-98-92(106(75)7)109(123)124)95(31-32-95)91(120)101-74-51-70-56-108(35-29-78(70)97-54-74)94(122)136-57-65-13-21-73(22-14-65)100-86(115)64(6)99-89(118)84(61(2)3)105-88(117)79(27-28-83(112)113)103-82(111)30-38-129-40-42-131-44-46-133-48-49-134-47-45-132-43-41-130-39-33-96-87(116)67-17-15-66(16-18-67)85(114)71(59-137(125,126)76-23-9-62(4)10-24-76)60-138(127,128)77-25-11-63(5)12-26-77/h9-26,50-51,53-55,61,64,71,79,84,110H,8,27-49,52,56-60H2,1-7H3,(H,96,116)(H,99,118)(H,100,115)(H,101,120)(H,103,111)(H,105,117)(H,112,113)(H,102,104,121)/t64-,79-,84-/m0/s1
InChIKeyKLHYROHILPFYSH-VYMAEHJMSA-N
MW1952.19 g/mol
LogP7.28
Rot. Bonds54

About (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 171479277) has the molecular formula C95H118N14O27S2 and a molecular weight of 1952.19 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
PubChem CID171479277
Molecular FormulaC95H118N14O27S2
Molecular Weight1952.19 g/mol
Exact Mass1950.77
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)c6ccc(C(=O)C(CS(=O)(=O)c7ccc(C)cc7)CS(=O)(=O)c7ccc(C)cc7)cc6)C(C)C)cc4)CC5)CC3)cc2N=C(NC(=O)OCc2cnc([N+](=O)[O-])n2C)C1
InChIInChI=1S/C95H118N14O27S2/c1-8-34-107(36-37-110)90(119)69-50-68-19-20-72(53-80(68)102-81(52-69)104-93(121)135-58-75-55-98-92(106(75)7)109(123)124)95(31-32-95)91(120)101-74-51-70-56-108(35-29-78(70)97-54-74)94(122)136-57-65-13-21-73(22-14-65)100-86(115)64(6)99-89(118)84(61(2)3)105-88(117)79(27-28-83(112)113)103-82(111)30-38-129-40-42-131-44-46-133-48-49-134-47-45-132-43-41-130-39-33-96-87(116)67-17-15-66(16-18-67)85(114)71(59-137(125,126)76-23-9-62(4)10-24-76)60-138(127,128)77-25-11-63(5)12-26-77/h9-26,50-51,53-55,61,64,71,79,84,110H,8,27-49,52,56-60H2,1-7H3,(H,96,116)(H,99,118)(H,100,115)(H,101,120)(H,103,111)(H,105,117)(H,112,113)(H,102,104,121)/t64-,79-,84-/m0/s1
InChIKeyKLHYROHILPFYSH-VYMAEHJMSA-N
XLogP7.28
TPSA547.25 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001952.19
LogP ≤ 57.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 171479277) is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)c6ccc(C(=O)C(CS(=O)(=O)c7ccc(C)cc7)CS(=O)(=O)c7ccc(C)cc7)cc6)C(C)C)cc4)CC5)CC3)cc2N=C(NC(=O)OCc2cnc([N+](=O)[O-])n2C)C1.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The InChIKey is KLHYROHILPFYSH-VYMAEHJMSA-N. The full InChI is InChI=1S/C95H118N14O27S2/c1-8-34-107(36-37-110)90(119)69-50-68-19-20-72(53-80(68)102-81(52-69)104-93(121)135-58-75-55-98-92(106(75)7)109(123)124)95(31-32-95)91(120)101-74-51-70-56-108(35-29-78(70)97-54-74)94(122)136-57-65-13-21-73(22-14-65)100-86(115)64(6)99-89(118)84(61(2)3)105-88(117)79(27-28-83(112)113)103-82(111)30-38-129-40-42-131-44-46-133-48-49-134-47-45-132-43-41-130-39-33-96-87(116)67-17-15-66(16-18-67)85(114)71(59-137(125,126)76-23-9-62(4)10-24-76)60-138(127,128)77-25-11-63(5)12-26-77/h9-26,50-51,53-55,61,64,71,79,84,110H,8,27-49,52,56-60H2,1-7H3,(H,96,116)(H,99,118)(H,100,115)(H,101,120)(H,103,111)(H,105,117)(H,112,113)(H,102,104,121)/t64-,79-,84-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1952.19 g/mol, XLogP of 7.28, 54 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[3-[[1-[4-[2-hydroxyethyl(propyl)carbamoyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxycarbonylamino]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171479277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).