1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea

C32H43N7O4 — CID 160624717

IUPAC1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
SMILESC[C@H](N)C(=O)NN(CCC(=O)C(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C32H43N7O4/c1-22(35)31(42)38-39(18-15-29(40)25(13-16-33)14-17-34)32(43)37-28(12-11-23-7-3-2-4-8-23)30(41)20-24-19-26-9-5-6-10-27(26)36-21-24/h2-10,19,21-22,25,28H,11-18,20,33-35H2,1H3,(H,37,43)(H,38,42)/t22-,28-/m0/s1
InChIKeyJMUUQDDJPHKUKP-DWACAAAGSA-N
MW589.74 g/mol
LogP2.01
Rot. Bonds16

About 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea

1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea (PubChem CID 160624717) has the molecular formula C32H43N7O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea.

Molecular Properties

Compound Name1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
PubChem CID160624717
Molecular FormulaC32H43N7O4
Molecular Weight589.74 g/mol
Exact Mass589.34
IUPAC Name1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
SMILESC[C@H](N)C(=O)NN(CCC(=O)C(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C32H43N7O4/c1-22(35)31(42)38-39(18-15-29(40)25(13-16-33)14-17-34)32(43)37-28(12-11-23-7-3-2-4-8-23)30(41)20-24-19-26-9-5-6-10-27(26)36-21-24/h2-10,19,21-22,25,28H,11-18,20,33-35H2,1H3,(H,37,43)(H,38,42)/t22-,28-/m0/s1
InChIKeyJMUUQDDJPHKUKP-DWACAAAGSA-N
XLogP2.01
TPSA186.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?
The IUPAC name of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea (CID 160624717) is 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea.
What is the SMILES notation for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?
The canonical SMILES for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea is C[C@H](N)C(=O)NN(CCC(=O)C(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?
The InChIKey is JMUUQDDJPHKUKP-DWACAAAGSA-N. The full InChI is InChI=1S/C32H43N7O4/c1-22(35)31(42)38-39(18-15-29(40)25(13-16-33)14-17-34)32(43)37-28(12-11-23-7-3-2-4-8-23)30(41)20-24-19-26-9-5-6-10-27(26)36-21-24/h2-10,19,21-22,25,28H,11-18,20,33-35H2,1H3,(H,37,43)(H,38,42)/t22-,28-/m0/s1.
What are the key properties of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?
1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea has a molecular weight of 589.74 g/mol, XLogP of 2.01, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea is sourced from PubChem (CID 160624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).