(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 165070114) has the molecular formula C86H114FN21O21 and a molecular weight of 1796.98 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID	165070114
Molecular Formula	C86H114FN21O21
Molecular Weight	1796.98 g/mol
Exact Mass	1795.85
IUPAC Name	(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILES	CCC(=O)CCC(=O)NCC(=O)CCC(=O)NCc1ccc(CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccc(OCCCCN=[N+]=[N-])cc3CC)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc1
InChI	InChI=1S/C86H114FN21O21/c1-8-54-40-60(129-38-13-12-36-95-106-89)29-30-61(54)55-25-23-52(24-26-55)39-65(77(121)96-63(76(88)120)18-14-15-51-19-21-53(22-20-51)44-92-70(115)33-28-59(113)46-93-71(116)32-27-58(112)9-2)97-78(122)66(42-73(118)119)98-79(123)67(47-109)99-80(124)74(49(3)110)102-84(128)86(7,43-56-16-10-11-17-62(56)87)103-81(125)75(50(4)111)101-72(117)34-31-68(114)64(41-69-104-107-108-105-69)100-83(127)85(5,6)82(126)91-37-35-57-45-90-48-94-57/h10-11,16-17,19-26,29-30,40,45,48-50,63-67,74-75,109-111H,8-9,12-15,18,27-28,31-39,41-44,46-47H2,1-7H3,(H2,88,120)(H,90,94)(H,91,126)(H,92,115)(H,93,116)(H,96,121)(H,97,122)(H,98,123)(H,99,124)(H,100,127)(H,101,117)(H,102,128)(H,103,125)(H,118,119)(H,104,105,107,108)/t49-,50-,63+,64+,65+,66+,67+,74+,75+,86-/m1/s1
InChIKey	SPQNWSLRMFOHGQ-GTWYGLGDSA-N
XLogP	0.37
TPSA	653.52 Å²
H-Bond Donors	18
H-Bond Acceptors	25
Rotatable Bonds	58
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.98
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 165070114) is (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CCC(=O)CCC(=O)NCC(=O)CCC(=O)NCc1ccc(CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccc(OCCCCN=[N+]=[N-])cc3CC)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc1.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SPQNWSLRMFOHGQ-GTWYGLGDSA-N. The full InChI is InChI=1S/C86H114FN21O21/c1-8-54-40-60(129-38-13-12-36-95-106-89)29-30-61(54)55-25-23-52(24-26-55)39-65(77(121)96-63(76(88)120)18-14-15-51-19-21-53(22-20-51)44-92-70(115)33-28-59(113)46-93-71(116)32-27-58(112)9-2)97-78(122)66(42-73(118)119)98-79(123)67(47-109)99-80(124)74(49(3)110)102-84(128)86(7,43-56-16-10-11-17-62(56)87)103-81(125)75(50(4)111)101-72(117)34-31-68(114)64(41-69-104-107-108-105-69)100-83(127)85(5,6)82(126)91-37-35-57-45-90-48-94-57/h10-11,16-17,19-26,29-30,40,45,48-50,63-67,74-75,109-111H,8-9,12-15,18,27-28,31-39,41-44,46-47H2,1-7H3,(H2,88,120)(H,90,94)(H,91,126)(H,92,115)(H,93,116)(H,96,121)(H,97,122)(H,98,123)(H,99,124)(H,100,127)(H,101,117)(H,102,128)(H,103,125)(H,118,119)(H,104,105,107,108)/t49-,50-,63+,64+,65+,66+,67+,74+,75+,86-/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).