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

C30H50N6O11 — CID 121313367

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C30H50N6O11/c1-21(2)28(29(42)34-23(22(3)37)5-4-10-33-30(31)43)35-25(39)9-13-44-15-17-46-19-20-47-18-16-45-14-11-32-24(38)8-12-36-26(40)6-7-27(36)41/h6-7,21,23,28H,4-5,8-20H2,1-3H3,(H,32,38)(H,34,42)(H,35,39)(H3,31,33,43)/t23-,28-/m0/s1
InChIKeyPANGRPJUBRPKBU-FIPFOOKPSA-N
MW670.76 g/mol
LogP-1.46
Rot. Bonds27

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

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 121313367) has the molecular formula C30H50N6O11 and a molecular weight of 670.76 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
PubChem CID121313367
Molecular FormulaC30H50N6O11
Molecular Weight670.76 g/mol
Exact Mass670.35
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C30H50N6O11/c1-21(2)28(29(42)34-23(22(3)37)5-4-10-33-30(31)43)35-25(39)9-13-44-15-17-46-19-20-47-18-16-45-14-11-32-24(38)8-12-36-26(40)6-7-27(36)41/h6-7,21,23,28H,4-5,8-20H2,1-3H3,(H,32,38)(H,34,42)(H,35,39)(H3,31,33,43)/t23-,28-/m0/s1
InChIKeyPANGRPJUBRPKBU-FIPFOOKPSA-N
XLogP-1.46
TPSA233.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 121313367) is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=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-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
The InChIKey is PANGRPJUBRPKBU-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H50N6O11/c1-21(2)28(29(42)34-23(22(3)37)5-4-10-33-30(31)43)35-25(39)9-13-44-15-17-46-19-20-47-18-16-45-14-11-32-24(38)8-12-36-26(40)6-7-27(36)41/h6-7,21,23,28H,4-5,8-20H2,1-3H3,(H,32,38)(H,34,42)(H,35,39)(H3,31,33,43)/t23-,28-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 670.76 g/mol, XLogP of -1.46, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 121313367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).