1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid

C41H61N5O13 — CID 159071347

IUPAC1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)O.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H30N2O6.C14H23NO5.C6H8N2O2/c1-14(16(3)24)13-18(26)15(2)22-19(27)9-5-4-7-17(25)8-6-12-23-20(28)10-11-21(23)29;1-9(11(3)16)8-12(17)10(2)15-13(18)6-4-5-7-14(19)20;7-3-4-8-5(9)1-2-6(8)10/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,27);9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20);1-2H,3-4,7H2/t14-,15+;9-,10+;/m11./s1
InChIKeyJZRMNLJQJPTPDM-AHGKDDPASA-N
MW831.96 g/mol
LogP1.70
Rot. Bonds26

About 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid

1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 159071347) has the molecular formula C41H61N5O13 and a molecular weight of 831.96 g/mol. Its IUPAC name is 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid
PubChem CID159071347
Molecular FormulaC41H61N5O13
Molecular Weight831.96 g/mol
Exact Mass831.43
IUPAC Name1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)O.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H30N2O6.C14H23NO5.C6H8N2O2/c1-14(16(3)24)13-18(26)15(2)22-19(27)9-5-4-7-17(25)8-6-12-23-20(28)10-11-21(23)29;1-9(11(3)16)8-12(17)10(2)15-13(18)6-4-5-7-14(19)20;7-3-4-8-5(9)1-2-6(8)10/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,27);9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20);1-2H,3-4,7H2/t14-,15+;9-,10+;/m11./s1
InChIKeyJZRMNLJQJPTPDM-AHGKDDPASA-N
XLogP1.70
TPSA281.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.96
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid (CID 159071347) is 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid is CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)O.NCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is JZRMNLJQJPTPDM-AHGKDDPASA-N. The full InChI is InChI=1S/C21H30N2O6.C14H23NO5.C6H8N2O2/c1-14(16(3)24)13-18(26)15(2)22-19(27)9-5-4-7-17(25)8-6-12-23-20(28)10-11-21(23)29;1-9(11(3)16)8-12(17)10(2)15-13(18)6-4-5-7-14(19)20;7-3-4-8-5(9)1-2-6(8)10/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,27);9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20);1-2H,3-4,7H2/t14-,15+;9-,10+;/m11./s1.
What are the key properties of 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid?
1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 831.96 g/mol, XLogP of 1.70, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 159071347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).