(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

C33H39N7O4 — CID 59367284

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C33H39N7O4/c34-14-16-40(17-15-35)31(41)20-28(36)32(42)39-30(33(43)38-26-19-25-8-4-5-9-29(25)37-21-26)18-23-10-12-27(13-11-23)44-22-24-6-2-1-3-7-24/h1-13,19,21,28,30H,14-18,20,22,34-36H2,(H,38,43)(H,39,42)/t28-,30-/m0/s1
InChIKeyKOYGTXPKZHARQN-JDXGNMNLSA-N
MW597.72 g/mol
LogP1.94
Rot. Bonds15

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide (PubChem CID 59367284) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
PubChem CID59367284
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C33H39N7O4/c34-14-16-40(17-15-35)31(41)20-28(36)32(42)39-30(33(43)38-26-19-25-8-4-5-9-29(25)37-21-26)18-23-10-12-27(13-11-23)44-22-24-6-2-1-3-7-24/h1-13,19,21,28,30H,14-18,20,22,34-36H2,(H,38,43)(H,39,42)/t28-,30-/m0/s1
InChIKeyKOYGTXPKZHARQN-JDXGNMNLSA-N
XLogP1.94
TPSA178.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide (CID 59367284) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The InChIKey is KOYGTXPKZHARQN-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H39N7O4/c34-14-16-40(17-15-35)31(41)20-28(36)32(42)39-30(33(43)38-26-19-25-8-4-5-9-29(25)37-21-26)18-23-10-12-27(13-11-23)44-22-24-6-2-1-3-7-24/h1-13,19,21,28,30H,14-18,20,22,34-36H2,(H,38,43)(H,39,42)/t28-,30-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide has a molecular weight of 597.72 g/mol, XLogP of 1.94, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is sourced from PubChem (CID 59367284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).