N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide

C38H56N6O13 — CID 71699716

IUPACN-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILESNC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)/t32-/m0/s1
InChIKeyAFQNEJIPKKLOCL-YTTGMZPUSA-N
MW804.89 g/mol
LogP2.17
Rot. Bonds34

About N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide

N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide (PubChem CID 71699716) has the molecular formula C38H56N6O13 and a molecular weight of 804.89 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
PubChem CID71699716
Molecular FormulaC38H56N6O13
Molecular Weight804.89 g/mol
Exact Mass804.39
IUPAC NameN-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILESNC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)/t32-/m0/s1
InChIKeyAFQNEJIPKKLOCL-YTTGMZPUSA-N
XLogP2.17
TPSA257.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

N-[6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
CID 53477571
N-(2-ethoxyethyl)-4-(1H-indol-3-yl)butanamide
CID 43591663
(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170258494
(3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 134533605
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(1H-indol-3-yl)butanamide
CID 46671165
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 155567747
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 155533399
N-[3-(2-fluorophenoxy)propyl]-4-(1H-indol-3-yl)butanamide
CID 16574428

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide (CID 71699716) is N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide is NC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide?
The InChIKey is AFQNEJIPKKLOCL-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)/t32-/m0/s1.
What are the key properties of N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide?
N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide has a molecular weight of 804.89 g/mol, XLogP of 2.17, 34 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 71699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).