N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C26H39N5O7 — CID 158222440

IUPACN-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILES[2H]C(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C
InChIInChI=1S/C26H39N5O7/c1-16(2)23(20(33)14-19(24(36)28-12-13-32)4-3-11-29-26(27)38)30-25(37)18-7-5-17(6-8-18)15-31-21(34)9-10-22(31)35/h9-10,13,16-19,23H,3-8,11-12,14-15H2,1-2H3,(H,28,36)(H,30,37)(H3,27,29,38)/t17?,18?,19-,23+/m1/s1/i13D
InChIKeyGDKBNLXGXRXNTK-PKUUVNSUSA-N
MW534.63 g/mol
LogP0.20
Rot. Bonds15

About N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 158222440) has the molecular formula C26H39N5O7 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID158222440
Molecular FormulaC26H39N5O7
Molecular Weight534.63 g/mol
Exact Mass534.29
IUPAC NameN-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILES[2H]C(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C
InChIInChI=1S/C26H39N5O7/c1-16(2)23(20(33)14-19(24(36)28-12-13-32)4-3-11-29-26(27)38)30-25(37)18-7-5-17(6-8-18)15-31-21(34)9-10-22(31)35/h9-10,13,16-19,23H,3-8,11-12,14-15H2,1-2H3,(H,28,36)(H,30,37)(H3,27,29,38)/t17?,18?,19-,23+/m1/s1/i13D
InChIKeyGDKBNLXGXRXNTK-PKUUVNSUSA-N
XLogP0.20
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(2-deuterio-2-oxoethyl)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 160873704
(5S)-2-[3-(carbamoylamino)propyl]-N-(2-deuterioethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 158843747
(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
(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
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
[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
[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
[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
2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 176610974
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 158222440) is N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is [2H]C(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C.
What is the InChIKey of N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is GDKBNLXGXRXNTK-PKUUVNSUSA-N. The full InChI is InChI=1S/C26H39N5O7/c1-16(2)23(20(33)14-19(24(36)28-12-13-32)4-3-11-29-26(27)38)30-25(37)18-7-5-17(6-8-18)15-31-21(34)9-10-22(31)35/h9-10,13,16-19,23H,3-8,11-12,14-15H2,1-2H3,(H,28,36)(H,30,37)(H3,27,29,38)/t17?,18?,19-,23+/m1/s1/i13D.
What are the key properties of N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 0.20, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-9-(carbamoylamino)-6-[(2-deuterio-2-oxoethyl)carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158222440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).