N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide

C45H60N8O6 — CID 23514981

IUPACN-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(CCCCN)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C45H60N8O6/c1-4-13-33(14-5-2)42(54)48-39(19-11-12-24-46)44(56)50(3)41(29-32-15-7-6-8-16-32)43(55)49-40(30-34-31-47-38-18-10-9-17-37(34)38)45(57)52-27-25-51(26-28-52)35-20-22-36(23-21-35)53(58)59/h6-10,15-18,20-23,31,33,39-41,47H,4-5,11-14,19,24-30,46H2,1-3H3,(H,48,54)(H,49,55)
InChIKeyJPHQABUFQFNJNL-UHFFFAOYSA-N
MW809.03 g/mol
LogP5.35
Rot. Bonds21

About N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide

N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide (PubChem CID 23514981) has the molecular formula C45H60N8O6 and a molecular weight of 809.03 g/mol. Its IUPAC name is N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide
PubChem CID23514981
Molecular FormulaC45H60N8O6
Molecular Weight809.03 g/mol
Exact Mass808.46
IUPAC NameN-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(CCCCN)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C45H60N8O6/c1-4-13-33(14-5-2)42(54)48-39(19-11-12-24-46)44(56)50(3)41(29-32-15-7-6-8-16-32)43(55)49-40(30-34-31-47-38-18-10-9-17-37(34)38)45(57)52-27-25-51(26-28-52)35-20-22-36(23-21-35)53(58)59/h6-10,15-18,20-23,31,33,39-41,47H,4-5,11-14,19,24-30,46H2,1-3H3,(H,48,54)(H,49,55)
InChIKeyJPHQABUFQFNJNL-UHFFFAOYSA-N
XLogP5.35
TPSA187.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide with MolForge

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Related Compounds

N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 23514979
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
CID 175726182
(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 172916372
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175695799
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10214102
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175800841

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide?
The IUPAC name of N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide (CID 23514981) is N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide.
What is the SMILES notation for N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide?
The canonical SMILES for N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide is CCCC(CCC)C(=O)NC(CCCCN)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide?
The InChIKey is JPHQABUFQFNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N8O6/c1-4-13-33(14-5-2)42(54)48-39(19-11-12-24-46)44(56)50(3)41(29-32-15-7-6-8-16-32)43(55)49-40(30-34-31-47-38-18-10-9-17-37(34)38)45(57)52-27-25-51(26-28-52)35-20-22-36(23-21-35)53(58)59/h6-10,15-18,20-23,31,33,39-41,47H,4-5,11-14,19,24-30,46H2,1-3H3,(H,48,54)(H,49,55).
What are the key properties of N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide?
N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide has a molecular weight of 809.03 g/mol, XLogP of 5.35, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide is sourced from PubChem (CID 23514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).