(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane

C34H62N8O8 — CID 158210028

IUPAC(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane
SMILESC.C.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCC=C(C)C(N)=O)CC(=O)NCCCC[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C32H54N8O8.2CH4/c1-21(30(33)46)9-8-17-37-28(44)20-40(19-27(43)36-16-6-4-10-25(31(34)47)24-12-13-24)29(45)14-18-38-32(48)26(39-23(3)42)11-5-7-15-35-22(2)41;;/h9,24-26H,4-8,10-20H2,1-3H3,(H2,33,46)(H2,34,47)(H,35,41)(H,36,43)(H,37,44)(H,38,48)(H,39,42);2*1H4/t25-,26+;;/m1../s1
InChIKeyGBYQJHBCWQOVKQ-JQJBDSOESA-N
MW710.92 g/mol
LogP0.14
Rot. Bonds25

About (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane

(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane (PubChem CID 158210028) has the molecular formula C34H62N8O8 and a molecular weight of 710.92 g/mol. Its IUPAC name is (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane.

Molecular Properties

Compound Name(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane
PubChem CID158210028
Molecular FormulaC34H62N8O8
Molecular Weight710.92 g/mol
Exact Mass710.47
IUPAC Name(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane
SMILESC.C.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCC=C(C)C(N)=O)CC(=O)NCCCC[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C32H54N8O8.2CH4/c1-21(30(33)46)9-8-17-37-28(44)20-40(19-27(43)36-16-6-4-10-25(31(34)47)24-12-13-24)29(45)14-18-38-32(48)26(39-23(3)42)11-5-7-15-35-22(2)41;;/h9,24-26H,4-8,10-20H2,1-3H3,(H2,33,46)(H2,34,47)(H,35,41)(H,36,43)(H,37,44)(H,38,48)(H,39,42);2*1H4/t25-,26+;;/m1../s1
InChIKeyGBYQJHBCWQOVKQ-JQJBDSOESA-N
XLogP0.14
TPSA251.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 50.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
CID 91281106
methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89460183
methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
CID 159349215
6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide
CID 90775563
6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide
CID 158594043
methyl N-[(2S)-1-[[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 158005504
6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
CID 160896264
methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58455940
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
CID 89108510
CID 89108510

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane?
The IUPAC name of (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane (CID 158210028) is (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane.
What is the SMILES notation for (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane?
The canonical SMILES for (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane is C.C.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCC=C(C)C(N)=O)CC(=O)NCCCC[C@@H](C(N)=O)C1CC1.
What is the InChIKey of (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane?
The InChIKey is GBYQJHBCWQOVKQ-JQJBDSOESA-N. The full InChI is InChI=1S/C32H54N8O8.2CH4/c1-21(30(33)46)9-8-17-37-28(44)20-40(19-27(43)36-16-6-4-10-25(31(34)47)24-12-13-24)29(45)14-18-38-32(48)26(39-23(3)42)11-5-7-15-35-22(2)41;;/h9,24-26H,4-8,10-20H2,1-3H3,(H2,33,46)(H2,34,47)(H,35,41)(H,36,43)(H,37,44)(H,38,48)(H,39,42);2*1H4/t25-,26+;;/m1../s1.
What are the key properties of (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane?
(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane has a molecular weight of 710.92 g/mol, XLogP of 0.14, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane is sourced from PubChem (CID 158210028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).