N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide

C25H42N4O6 — CID 158806489

IUPACN-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C25H42N4O6/c1-16(2)23(19(30)15-18(24(34)17(3)4)9-8-13-27-25(26)35)28-20(31)10-6-5-7-14-29-21(32)11-12-22(29)33/h16-18,23H,5-15H2,1-4H3,(H,28,31)(H3,26,27,35)/t18-,23+/m1/s1
InChIKeyJDNVMCYLHCWNNS-JPYJTQIMSA-N
MW494.63 g/mol
LogP2.09
Rot. Bonds17

About N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide

N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 158806489) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID158806489
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC NameN-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C25H42N4O6/c1-16(2)23(19(30)15-18(24(34)17(3)4)9-8-13-27-25(26)35)28-20(31)10-6-5-7-14-29-21(32)11-12-22(29)33/h16-18,23H,5-15H2,1-4H3,(H,28,31)(H3,26,27,35)/t18-,23+/m1/s1
InChIKeyJDNVMCYLHCWNNS-JPYJTQIMSA-N
XLogP2.09
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.09
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-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 160543460
(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]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
CID 161419808
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-deuterio-4-methyl-1-oxopentan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 162152382
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
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
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
[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)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide (CID 158806489) is N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide is CC(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CCC1=O)C(C)C.
What is the InChIKey of N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is JDNVMCYLHCWNNS-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-16(2)23(19(30)15-18(24(34)17(3)4)9-8-13-27-25(26)35)28-20(31)10-6-5-7-14-29-21(32)11-12-22(29)33/h16-18,23H,5-15H2,1-4H3,(H,28,31)(H3,26,27,35)/t18-,23+/m1/s1.
What are the key properties of N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?
N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 494.63 g/mol, XLogP of 2.09, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 158806489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).