(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

C28H45N5O7 — CID 162152382

IUPAC(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
SMILES[2H]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C28H45N5O7/c1-18(2)15-21(17-34)31-27(39)20(9-8-13-30-28(29)40)16-22(35)26(19(3)4)32-23(36)10-6-5-7-14-33-24(37)11-12-25(33)38/h11-12,17-21,26H,5-10,13-16H2,1-4H3,(H,31,39)(H,32,36)(H3,29,30,40)/t20-,21+,26+/m1/s1/i17D
InChIKeyZLJPXOVOKGDNLU-ARCHPKPUSA-N
MW564.70 g/mol
LogP1.37
Rot. Bonds20

About (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

(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 (PubChem CID 162152382) has the molecular formula C28H45N5O7 and a molecular weight of 564.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162152382
Molecular FormulaC28H45N5O7
Molecular Weight564.70 g/mol
Exact Mass564.34
IUPAC Name(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
SMILES[2H]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C28H45N5O7/c1-18(2)15-21(17-34)31-27(39)20(9-8-13-30-28(29)40)16-22(35)26(19(3)4)32-23(36)10-6-5-7-14-33-24(37)11-12-25(33)38/h11-12,17-21,26H,5-10,13-16H2,1-4H3,(H,31,39)(H,32,36)(H3,29,30,40)/t20-,21+,26+/m1/s1/i17D
InChIKeyZLJPXOVOKGDNLU-ARCHPKPUSA-N
XLogP1.37
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 51.37
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
[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
(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
[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
(2R,5S,6R)-2-(4-aminobutyl)-N-[(2S)-1-deuterio-1-oxopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxoheptanamide
CID 158270971
N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158806489
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 149109340
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157435063

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is ZLJPXOVOKGDNLU-ARCHPKPUSA-N. The full InChI is InChI=1S/C28H45N5O7/c1-18(2)15-21(17-34)31-27(39)20(9-8-13-30-28(29)40)16-22(35)26(19(3)4)32-23(36)10-6-5-7-14-33-24(37)11-12-25(33)38/h11-12,17-21,26H,5-10,13-16H2,1-4H3,(H,31,39)(H,32,36)(H3,29,30,40)/t20-,21+,26+/m1/s1/i17D.
What are the key properties of (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?
(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 has a molecular weight of 564.70 g/mol, XLogP of 1.37, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162152382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).