(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane

C25H39N3O7 — CID 156868976

IUPAC(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane
SMILESCCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)=C(C)C
InChIInChI=1S/C22H31N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-;/m0./s1
InChIKeyDLIPEIREWMOPBW-RSAXXLAASA-N
MW493.60 g/mol
LogP2.63
Rot. Bonds14

About (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane

(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane (PubChem CID 156868976) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane.

Molecular Properties

Compound Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane
PubChem CID156868976
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane
SMILESCCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)=C(C)C
InChIInChI=1S/C22H31N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-;/m0./s1
InChIKeyDLIPEIREWMOPBW-RSAXXLAASA-N
XLogP2.63
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane?
The IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane (CID 156868976) is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane.
What is the SMILES notation for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane?
The canonical SMILES for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane is CCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)=C(C)C.
What is the InChIKey of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane?
The InChIKey is DLIPEIREWMOPBW-RSAXXLAASA-N. The full InChI is InChI=1S/C22H31N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,15H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-;/m0./s1.
What are the key properties of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane?
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane has a molecular weight of 493.60 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane is sourced from PubChem (CID 156868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).