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

C29H50N6O10 — CID 118669104

IUPAC(2S)-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](C)CCCNC(N)=O
InChIInChI=1S/C29H50N6O10/c1-21(2)27(28(40)33-22(3)5-4-10-32-29(30)41)34-24(37)9-13-42-15-17-44-19-20-45-18-16-43-14-11-31-23(36)8-12-35-25(38)6-7-26(35)39/h6-7,21-22,27H,4-5,8-20H2,1-3H3,(H,31,36)(H,33,40)(H,34,37)(H3,30,32,41)/t22-,27+/m1/s1
InChIKeyCXUNPQNMDLCPHT-AMGIVPHBSA-N
MW642.75 g/mol
LogP-1.03
Rot. Bonds26

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

(2S)-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 118669104) has the molecular formula C29H50N6O10 and a molecular weight of 642.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-5-(carbamoylamino)pentan-2-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-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
PubChem CID118669104
Molecular FormulaC29H50N6O10
Molecular Weight642.75 g/mol
Exact Mass642.36
IUPAC Name(2S)-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](C)CCCNC(N)=O
InChIInChI=1S/C29H50N6O10/c1-21(2)27(28(40)33-22(3)5-4-10-32-29(30)41)34-24(37)9-13-42-15-17-44-19-20-45-18-16-43-14-11-31-23(36)8-12-35-25(38)6-7-26(35)39/h6-7,21-22,27H,4-5,8-20H2,1-3H3,(H,31,36)(H,33,40)(H,34,37)(H3,30,32,41)/t22-,27+/m1/s1
InChIKeyCXUNPQNMDLCPHT-AMGIVPHBSA-N
XLogP-1.03
TPSA216.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[(2R)-5-(carbamoylamino)pentan-2-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-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 118669104) is (2S)-N-[(2R)-5-(carbamoylamino)pentan-2-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-[(2R)-5-(carbamoylamino)pentan-2-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-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](C)CCCNC(N)=O.
What is the InChIKey of (2S)-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
The InChIKey is CXUNPQNMDLCPHT-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H50N6O10/c1-21(2)27(28(40)33-22(3)5-4-10-32-29(30)41)34-24(37)9-13-42-15-17-44-19-20-45-18-16-43-14-11-31-23(36)8-12-35-25(38)6-7-26(35)39/h6-7,21-22,27H,4-5,8-20H2,1-3H3,(H,31,36)(H,33,40)(H,34,37)(H3,30,32,41)/t22-,27+/m1/s1.
What are the key properties of (2S)-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?
(2S)-N-[(2R)-5-(carbamoylamino)pentan-2-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 642.75 g/mol, XLogP of -1.03, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-5-(carbamoylamino)pentan-2-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 118669104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).