(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide

C21H27N5O6 — CID 56658263

IUPAC(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESN[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N5O6/c22-16(10-13-4-2-1-3-5-13)20(29)25-18(12-27)21(30)24-11-17(23)19(28)14-6-8-15(9-7-14)26(31)32/h1-9,16-19,27-28H,10-12,22-23H2,(H,24,30)(H,25,29)/t16-,17+,18+,19+/m1/s1
InChIKeyPMHUDQFQCOGSDH-XWSJACJDSA-N
MW445.48 g/mol
LogP-0.88
Rot. Bonds11

About (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide

(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 56658263) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID56658263
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESN[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N5O6/c22-16(10-13-4-2-1-3-5-13)20(29)25-18(12-27)21(30)24-11-17(23)19(28)14-6-8-15(9-7-14)26(31)32/h1-9,16-19,27-28H,10-12,22-23H2,(H,24,30)(H,25,29)/t16-,17+,18+,19+/m1/s1
InChIKeyPMHUDQFQCOGSDH-XWSJACJDSA-N
XLogP-0.88
TPSA193.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide (CID 56658263) is (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide is N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is PMHUDQFQCOGSDH-XWSJACJDSA-N. The full InChI is InChI=1S/C21H27N5O6/c22-16(10-13-4-2-1-3-5-13)20(29)25-18(12-27)21(30)24-11-17(23)19(28)14-6-8-15(9-7-14)26(31)32/h1-9,16-19,27-28H,10-12,22-23H2,(H,24,30)(H,25,29)/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide?
(2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 445.48 g/mol, XLogP of -0.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 56658263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).