(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide

C23H40N6O5 — CID 134572232

IUPAC(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide
SMILESCCC(C)(CCCN1C(=O)C=CC1=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC)C(C)C
InChIInChI=1S/C23H40N6O5/c1-6-23(4,12-8-14-29-17(30)10-11-18(29)31)28-19(15(2)3)21(33)27-16(20(32)25-5)9-7-13-26-22(24)34/h10-11,15-16,19,28H,6-9,12-14H2,1-5H3,(H,25,32)(H,27,33)(H3,24,26,34)/t16-,19-,23?/m0/s1
InChIKeyOJIZBYBSZILQHE-CMJKEJBNSA-N
MW480.61 g/mol
LogP0.15
Rot. Bonds15

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide (PubChem CID 134572232) has the molecular formula C23H40N6O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide
PubChem CID134572232
Molecular FormulaC23H40N6O5
Molecular Weight480.61 g/mol
Exact Mass480.31
IUPAC Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide
SMILESCCC(C)(CCCN1C(=O)C=CC1=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC)C(C)C
InChIInChI=1S/C23H40N6O5/c1-6-23(4,12-8-14-29-17(30)10-11-18(29)31)28-19(15(2)3)21(33)27-16(20(32)25-5)9-7-13-26-22(24)34/h10-11,15-16,19,28H,6-9,12-14H2,1-5H3,(H,25,32)(H,27,33)(H3,24,26,34)/t16-,19-,23?/m0/s1
InChIKeyOJIZBYBSZILQHE-CMJKEJBNSA-N
XLogP0.15
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 50.15
H-Bond Donors ≤ 55
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)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide (CID 134572232) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide is CCC(C)(CCCN1C(=O)C=CC1=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The InChIKey is OJIZBYBSZILQHE-CMJKEJBNSA-N. The full InChI is InChI=1S/C23H40N6O5/c1-6-23(4,12-8-14-29-17(30)10-11-18(29)31)28-19(15(2)3)21(33)27-16(20(32)25-5)9-7-13-26-22(24)34/h10-11,15-16,19,28H,6-9,12-14H2,1-5H3,(H,25,32)(H,27,33)(H3,24,26,34)/t16-,19-,23?/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide has a molecular weight of 480.61 g/mol, XLogP of 0.15, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide is sourced from PubChem (CID 134572232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).