(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C40H59N7O6 — CID 53379630

IUPAC(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C40H59N7O6/c1-28(2)25-34(45-38(50)35(27-30-13-7-4-8-14-30)44-36(48)32(42)26-29-11-5-3-6-12-29)37(49)43-33(15-9-10-18-41)40(52)46-19-16-31(17-20-46)39(51)47-21-23-53-24-22-47/h3-8,11-14,28,31-35H,9-10,15-27,41-42H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)/t32-,33-,34-,35-/m1/s1
InChIKeyHKONIIQDEBPGSG-BAQBVXSRSA-N
MW733.96 g/mol
LogP1.53
Rot. Bonds18

About (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 53379630) has the molecular formula C40H59N7O6 and a molecular weight of 733.96 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID53379630
Molecular FormulaC40H59N7O6
Molecular Weight733.96 g/mol
Exact Mass733.45
IUPAC Name(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C40H59N7O6/c1-28(2)25-34(45-38(50)35(27-30-13-7-4-8-14-30)44-36(48)32(42)26-29-11-5-3-6-12-29)37(49)43-33(15-9-10-18-41)40(52)46-19-16-31(17-20-46)39(51)47-21-23-53-24-22-47/h3-8,11-14,28,31-35H,9-10,15-27,41-42H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)/t32-,33-,34-,35-/m1/s1
InChIKeyHKONIIQDEBPGSG-BAQBVXSRSA-N
XLogP1.53
TPSA189.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.96
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 53379630) is (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is HKONIIQDEBPGSG-BAQBVXSRSA-N. The full InChI is InChI=1S/C40H59N7O6/c1-28(2)25-34(45-38(50)35(27-30-13-7-4-8-14-30)44-36(48)32(42)26-29-11-5-3-6-12-29)37(49)43-33(15-9-10-18-41)40(52)46-19-16-31(17-20-46)39(51)47-21-23-53-24-22-47/h3-8,11-14,28,31-35H,9-10,15-27,41-42H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)/t32-,33-,34-,35-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 733.96 g/mol, XLogP of 1.53, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 53379630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).