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

C22H35N5O7 — CID 134175373

IUPAC(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C22H35N5O7/c1-14(2)19(20(31)25-15(21(32)33)8-5-6-12-24-22(23)34)26-16(28)9-4-3-7-13-27-17(29)10-11-18(27)30/h10-11,14-15,19H,3-9,12-13H2,1-2H3,(H,25,31)(H,26,28)(H,32,33)(H3,23,24,34)/t15-,19-/m0/s1
InChIKeyKWAMBJUFRUJPHK-KXBFYZLASA-N
MW481.55 g/mol
LogP0.02
Rot. Bonds16

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

(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 134175373) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID134175373
Molecular FormulaC22H35N5O7
Molecular Weight481.55 g/mol
Exact Mass481.25
IUPAC Name(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C22H35N5O7/c1-14(2)19(20(31)25-15(21(32)33)8-5-6-12-24-22(23)34)26-16(28)9-4-3-7-13-27-17(29)10-11-18(27)30/h10-11,14-15,19H,3-9,12-13H2,1-2H3,(H,25,31)(H,26,28)(H,32,33)(H3,23,24,34)/t15-,19-/m0/s1
InChIKeyKWAMBJUFRUJPHK-KXBFYZLASA-N
XLogP0.02
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.02
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)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid (CID 134175373) is (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is KWAMBJUFRUJPHK-KXBFYZLASA-N. The full InChI is InChI=1S/C22H35N5O7/c1-14(2)19(20(31)25-15(21(32)33)8-5-6-12-24-22(23)34)26-16(28)9-4-3-7-13-27-17(29)10-11-18(27)30/h10-11,14-15,19H,3-9,12-13H2,1-2H3,(H,25,31)(H,26,28)(H,32,33)(H3,23,24,34)/t15-,19-/m0/s1.
What are the key properties of (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid?
(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 481.55 g/mol, XLogP of 0.02, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 134175373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).