6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide

C33H59N7O7 — CID 168924950

IUPAC6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide
SMILESCCCC1CC(=O)N(CCCCCC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C)C1=O
InChIInChI=1S/C33H59N7O7/c1-6-13-23-20-27(42)40(32(23)46)19-11-7-8-16-26(41)37-25(14-9-10-17-34)30(44)39-28(21(2)3)31(45)38-24(29(43)22(4)5)15-12-18-36-33(35)47/h21-25,28H,6-20,34H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H3,35,36,47)
InChIKeyKDBMHVMWTWIULE-UHFFFAOYSA-N
MW665.88 g/mol
LogP1.63
Rot. Bonds24

About 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide

6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide (PubChem CID 168924950) has the molecular formula C33H59N7O7 and a molecular weight of 665.88 g/mol. Its IUPAC name is 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide
PubChem CID168924950
Molecular FormulaC33H59N7O7
Molecular Weight665.88 g/mol
Exact Mass665.45
IUPAC Name6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide
SMILESCCCC1CC(=O)N(CCCCCC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C)C1=O
InChIInChI=1S/C33H59N7O7/c1-6-13-23-20-27(42)40(32(23)46)19-11-7-8-16-26(41)37-25(14-9-10-17-34)30(44)39-28(21(2)3)31(45)38-24(29(43)22(4)5)15-12-18-36-33(35)47/h21-25,28H,6-20,34H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H3,35,36,47)
InChIKeyKDBMHVMWTWIULE-UHFFFAOYSA-N
XLogP1.63
TPSA222.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]butanoyl]amino]-N-[2-oxo-2-(3-oxobutylamino)ethyl]pentanamide
CID 178093760
(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide
CID 134420868
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
CID 174007750
CID 174007750
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide?
The IUPAC name of 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide (CID 168924950) is 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide.
What is the SMILES notation for 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide?
The canonical SMILES for 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide is CCCC1CC(=O)N(CCCCCC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C)C1=O.
What is the InChIKey of 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide?
The InChIKey is KDBMHVMWTWIULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N7O7/c1-6-13-23-20-27(42)40(32(23)46)19-11-7-8-16-26(41)37-25(14-9-10-17-34)30(44)39-28(21(2)3)31(45)38-24(29(43)22(4)5)15-12-18-36-33(35)47/h21-25,28H,6-20,34H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H3,35,36,47).
What are the key properties of 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide?
6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide has a molecular weight of 665.88 g/mol, XLogP of 1.63, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 168924950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).