(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C34H50N6O5 — CID 162654297

IUPAC(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C34H50N6O5/c1-25(2)21-29(32(42)38-28(15-9-10-16-35)34(44)40-17-19-45-20-18-40)39-33(43)30(22-26-11-5-3-6-12-26)37-31(41)24-36-23-27-13-7-4-8-14-27/h3-8,11-14,25,28-30,36H,9-10,15-24,35H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m1/s1
InChIKeyBBDOZDQDNVDARA-IDZRBWSNSA-N
MW622.81 g/mol
LogP1.51
Rot. Bonds18

About (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 162654297) has the molecular formula C34H50N6O5 and a molecular weight of 622.81 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID162654297
Molecular FormulaC34H50N6O5
Molecular Weight622.81 g/mol
Exact Mass622.38
IUPAC Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C34H50N6O5/c1-25(2)21-29(32(42)38-28(15-9-10-16-35)34(44)40-17-19-45-20-18-40)39-33(43)30(22-26-11-5-3-6-12-26)37-31(41)24-36-23-27-13-7-4-8-14-27/h3-8,11-14,25,28-30,36H,9-10,15-24,35H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m1/s1
InChIKeyBBDOZDQDNVDARA-IDZRBWSNSA-N
XLogP1.51
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 162654297) is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is BBDOZDQDNVDARA-IDZRBWSNSA-N. The full InChI is InChI=1S/C34H50N6O5/c1-25(2)21-29(32(42)38-28(15-9-10-16-35)34(44)40-17-19-45-20-18-40)39-33(43)30(22-26-11-5-3-6-12-26)37-31(41)24-36-23-27-13-7-4-8-14-27/h3-8,11-14,25,28-30,36H,9-10,15-24,35H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 622.81 g/mol, XLogP of 1.51, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-2-[[(2R)-2-[[2-(benzylamino)acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 162654297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).