N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C24H40N4O6 — CID 160543460

IUPACN-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILES[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)22(19(30)14-18(17(4)29)9-8-11-26-24(25)34)27-20(31)10-6-5-7-12-28-21(32)13-16(3)23(28)33/h15-16,18,22H,5-14H2,1-4H3,(H,27,31)(H3,25,26,34)/t16?,18-,22+/m1/s1/i4D
InChIKeyFFSFZPPLSZJNPV-XHQWCDMGSA-N
MW481.61 g/mol
LogP1.70
Rot. Bonds17

About N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 160543460) has the molecular formula C24H40N4O6 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID160543460
Molecular FormulaC24H40N4O6
Molecular Weight481.61 g/mol
Exact Mass481.30
IUPAC NameN-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILES[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)22(19(30)14-18(17(4)29)9-8-11-26-24(25)34)27-20(31)10-6-5-7-12-28-21(32)13-16(3)23(28)33/h15-16,18,22H,5-14H2,1-4H3,(H,27,31)(H3,25,26,34)/t16?,18-,22+/m1/s1/i4D
InChIKeyFFSFZPPLSZJNPV-XHQWCDMGSA-N
XLogP1.70
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158806489
(5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 161197714
(5S)-2-[3-(carbamoylamino)propyl]-N-(2-deuterioethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 158843747
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate
CID 165072089
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
(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
(2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide
CID 158701944
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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
[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
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 160543460) is N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is [2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.
What is the InChIKey of N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is FFSFZPPLSZJNPV-XHQWCDMGSA-N. The full InChI is InChI=1S/C24H40N4O6/c1-15(2)22(19(30)14-18(17(4)29)9-8-11-26-24(25)34)27-20(31)10-6-5-7-12-28-21(32)13-16(3)23(28)33/h15-16,18,22H,5-14H2,1-4H3,(H,27,31)(H3,25,26,34)/t16?,18-,22+/m1/s1/i4D.
What are the key properties of N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 481.61 g/mol, XLogP of 1.70, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 160543460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).