(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

C24H38N4O7 — CID 158270971

IUPAC(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
SMILES[2H]C(=O)[C@H](C)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)[C@@H](C)O
InChIInChI=1S/C24H38N4O7/c1-16(15-29)26-24(35)18(8-5-6-12-25)14-19(31)23(17(2)30)27-20(32)9-4-3-7-13-28-21(33)10-11-22(28)34/h10-11,15-18,23,30H,3-9,12-14,25H2,1-2H3,(H,26,35)(H,27,32)/t16-,17+,18+,23-/m0/s1/i15D
InChIKeyGJAGMIUZSLMGLW-SHUSIKLYSA-N
MW495.60 g/mol
LogP-0.25
Rot. Bonds18

About (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

(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 (PubChem CID 158270971) has the molecular formula C24H38N4O7 and a molecular weight of 495.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158270971
Molecular FormulaC24H38N4O7
Molecular Weight495.60 g/mol
Exact Mass495.28
IUPAC Name(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
SMILES[2H]C(=O)[C@H](C)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)[C@@H](C)O
InChIInChI=1S/C24H38N4O7/c1-16(15-29)26-24(35)18(8-5-6-12-25)14-19(31)23(17(2)30)27-20(32)9-4-3-7-13-28-21(33)10-11-22(28)34/h10-11,15-18,23,30H,3-9,12-14,25H2,1-2H3,(H,26,35)(H,27,32)/t16-,17+,18+,23-/m0/s1/i15D
InChIKeyGJAGMIUZSLMGLW-SHUSIKLYSA-N
XLogP-0.25
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C(=O)[C@H](C)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is GJAGMIUZSLMGLW-SHUSIKLYSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-16(15-29)26-24(35)18(8-5-6-12-25)14-19(31)23(17(2)30)27-20(32)9-4-3-7-13-28-21(33)10-11-22(28)34/h10-11,15-18,23,30H,3-9,12-14,25H2,1-2H3,(H,26,35)(H,27,32)/t16-,17+,18+,23-/m0/s1/i15D.
What are the key properties of (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?
(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 has a molecular weight of 495.60 g/mol, XLogP of -0.25, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158270971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).