(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C22H31N5O10 — CID 102090233

IUPAC(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N5O10/c1-13(28)25-15(12-20(34)35)22(37)26-14(11-19(32)33)21(36)24-8-4-2-3-5-16(29)23-9-10-27-17(30)6-7-18(27)31/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,29)(H,24,36)(H,25,28)(H,26,37)(H,32,33)(H,34,35)/t14-,15-/m0/s1
InChIKeyCWQMVHQFWXHIEM-GJZGRUSLSA-N
MW525.52 g/mol
LogP-2.36
Rot. Bonds17

About (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 102090233) has the molecular formula C22H31N5O10 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID102090233
Molecular FormulaC22H31N5O10
Molecular Weight525.52 g/mol
Exact Mass525.21
IUPAC Name(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N5O10/c1-13(28)25-15(12-20(34)35)22(37)26-14(11-19(32)33)21(36)24-8-4-2-3-5-16(29)23-9-10-27-17(30)6-7-18(27)31/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,29)(H,24,36)(H,25,28)(H,26,37)(H,32,33)(H,34,35)/t14-,15-/m0/s1
InChIKeyCWQMVHQFWXHIEM-GJZGRUSLSA-N
XLogP-2.36
TPSA228.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 102090233) is (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CWQMVHQFWXHIEM-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H31N5O10/c1-13(28)25-15(12-20(34)35)22(37)26-14(11-19(32)33)21(36)24-8-4-2-3-5-16(29)23-9-10-27-17(30)6-7-18(27)31/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,29)(H,24,36)(H,25,28)(H,26,37)(H,32,33)(H,34,35)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 525.52 g/mol, XLogP of -2.36, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102090233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).