(2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid

C39H52N6O8 — CID 161492614

About (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid (PubChem CID 161492614) has the molecular formula C39H52N6O8 and a molecular weight of 732.88 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid
• PubChem CID: 161492614
• Molecular Formula: C39H52N6O8
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.38
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C39H52N6O8/c1-39(2,3)53-38(52)44(4)32(21-25-13-6-5-7-14-25)35(48)45-20-11-10-18-31(45)34(47)43-30(22-27-24-42-29-17-9-8-16-28(27)29)33(46)23-26(36(49)50)15-12-19-41-37(40)51/h5-9,13-14,16-17,24,26,30-32,42H,10-12,15,18-23H2,1-4H3,(H,43,47)(H,49,50)(H3,40,41,51)/t26-,30+,31+,32+/m1/s1
• InChIKey: WFUSVQITLSPDEL-IOUGBZEOSA-N
• XLogP: 4.16
• TPSA: 204.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid (CID 161492614) is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid?

The InChIKey is WFUSVQITLSPDEL-IOUGBZEOSA-N. The full InChI is InChI=1S/C39H52N6O8/c1-39(2,3)53-38(52)44(4)32(21-25-13-6-5-7-14-25)35(48)45-20-11-10-18-31(45)34(47)43-30(22-27-24-42-29-17-9-8-16-28(27)29)33(46)23-26(36(49)50)15-12-19-41-37(40)51/h5-9,13-14,16-17,24,26,30-32,42H,10-12,15,18-23H2,1-4H3,(H,43,47)(H,49,50)(H3,40,41,51)/t26-,30+,31+,32+/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid?

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid has a molecular weight of 732.88 g/mol, XLogP of 4.16, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 161492614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).