N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

C29H39N5O5 — CID 67719152

About N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (PubChem CID 67719152) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
• PubChem CID: 67719152
• Molecular Formula: C29H39N5O5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N1CCOCC1
• InChI: InChI=1S/C29H39N5O5/c1-3-20(2)25(32-26(35)23(30)18-21-10-6-4-7-11-21)28(37)31-24(19-22-12-8-5-9-13-22)27(36)33-29(38)34-14-16-39-17-15-34/h4-13,20,23-25H,3,14-19,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36,38)/t20-,23-,24-,25-/m0/s1
• InChIKey: MUROWUCDBDFZPD-VDVKDMFPSA-N
• XLogP: 1.38
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (CID 67719152) is N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N1CCOCC1.

What is the InChIKey of N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?

The InChIKey is MUROWUCDBDFZPD-VDVKDMFPSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-3-20(2)25(32-26(35)23(30)18-21-10-6-4-7-11-21)28(37)31-24(19-22-12-8-5-9-13-22)27(36)33-29(38)34-14-16-39-17-15-34/h4-13,20,23-25H,3,14-19,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36,38)/t20-,23-,24-,25-/m0/s1.

What are the key properties of N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?

N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is sourced from PubChem (CID 67719152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).