(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

C19H29N5O6 — CID 121313374

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H29N5O6/c1-11(2)17(23-14(26)8-10-24-15(27)6-7-16(24)28)18(29)22-13(12(3)25)5-4-9-21-19(20)30/h6-7,11,13,17H,4-5,8-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t13-,17-/m0/s1
InChIKeyUSVUSPVHKRQZIJ-GUYCJALGSA-N
MW423.47 g/mol
LogP-1.04
Rot. Bonds12

About (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (PubChem CID 121313374) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
PubChem CID121313374
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H29N5O6/c1-11(2)17(23-14(26)8-10-24-15(27)6-7-16(24)28)18(29)22-13(12(3)25)5-4-9-21-19(20)30/h6-7,11,13,17H,4-5,8-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t13-,17-/m0/s1
InChIKeyUSVUSPVHKRQZIJ-GUYCJALGSA-N
XLogP-1.04
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (CID 121313374) is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?
The InChIKey is USVUSPVHKRQZIJ-GUYCJALGSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-11(2)17(23-14(26)8-10-24-15(27)6-7-16(24)28)18(29)22-13(12(3)25)5-4-9-21-19(20)30/h6-7,11,13,17H,4-5,8-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t13-,17-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 423.47 g/mol, XLogP of -1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 121313374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).