[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate

C24H35N3O6 — CID 148717056

IUPAC[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CC)C(C)C)cc1
InChIInChI=1S/C24H35N3O6/c1-4-19(29)13-20(16(2)3)23(31)27-21(6-5-11-26-24(25)32)22(30)12-17-7-9-18(10-8-17)14-33-15-28/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,27,31)(H3,25,26,32)/t20-,21-/m0/s1/i15D
InChIKeyNYIGEJDZXPGBDX-VDUDQWPSSA-N
MW462.57 g/mol
LogP2.05
Rot. Bonds15

About [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate

[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate (PubChem CID 148717056) has the molecular formula C24H35N3O6 and a molecular weight of 462.57 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate.

Molecular Properties

Compound Name[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
PubChem CID148717056
Molecular FormulaC24H35N3O6
Molecular Weight462.57 g/mol
Exact Mass462.26
IUPAC Name[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CC)C(C)C)cc1
InChIInChI=1S/C24H35N3O6/c1-4-19(29)13-20(16(2)3)23(31)27-21(6-5-11-26-24(25)32)22(30)12-17-7-9-18(10-8-17)14-33-15-28/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,27,31)(H3,25,26,32)/t20-,21-/m0/s1/i15D
InChIKeyNYIGEJDZXPGBDX-VDUDQWPSSA-N
XLogP2.05
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159513743
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 123529053
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate
CID 160608121
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide
CID 58069441

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate (CID 148717056) is [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate is [2H]C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CC)C(C)C)cc1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate?
The InChIKey is NYIGEJDZXPGBDX-VDUDQWPSSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-4-19(29)13-20(16(2)3)23(31)27-21(6-5-11-26-24(25)32)22(30)12-17-7-9-18(10-8-17)14-33-15-28/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,27,31)(H3,25,26,32)/t20-,21-/m0/s1/i15D.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate?
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate has a molecular weight of 462.57 g/mol, XLogP of 2.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate is sourced from PubChem (CID 148717056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).