(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

C24H39N5O7 — CID 134608615

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H39N5O7/c1-15(2)21(28-18(30)10-5-4-8-14-29-19(31)11-12-20(29)32)23(34)26-16(3)22(33)27-17(24(35)36)9-6-7-13-25/h11-12,15-17,21H,4-10,13-14,25H2,1-3H3,(H,26,34)(H,27,33)(H,28,30)(H,35,36)/t16-,17-,21-/m0/s1
InChIKeyGXZGGAPPNMVSED-FIKGOQFSSA-N
MW509.60 g/mol
LogP-0.18
Rot. Bonds17

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 134608615) has the molecular formula C24H39N5O7 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID134608615
Molecular FormulaC24H39N5O7
Molecular Weight509.60 g/mol
Exact Mass509.28
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H39N5O7/c1-15(2)21(28-18(30)10-5-4-8-14-29-19(31)11-12-20(29)32)23(34)26-16(3)22(33)27-17(24(35)36)9-6-7-13-25/h11-12,15-17,21H,4-10,13-14,25H2,1-3H3,(H,26,34)(H,27,33)(H,28,30)(H,35,36)/t16-,17-,21-/m0/s1
InChIKeyGXZGGAPPNMVSED-FIKGOQFSSA-N
XLogP-0.18
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 134608615) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is GXZGGAPPNMVSED-FIKGOQFSSA-N. The full InChI is InChI=1S/C24H39N5O7/c1-15(2)21(28-18(30)10-5-4-8-14-29-19(31)11-12-20(29)32)23(34)26-16(3)22(33)27-17(24(35)36)9-6-7-13-25/h11-12,15-17,21H,4-10,13-14,25H2,1-3H3,(H,26,34)(H,27,33)(H,28,30)(H,35,36)/t16-,17-,21-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 509.60 g/mol, XLogP of -0.18, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 134608615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).