(2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide

C37H52N8O5 — CID 158076402

About (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide

(2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide (PubChem CID 158076402) has the molecular formula C37H52N8O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide
• PubChem CID: 158076402
• Molecular Formula: C37H52N8O5
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.41
• IUPAC Name: (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide
• SMILES: C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@@H](C)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C37H52N8O5/c1-23(2)17-30(45-37(50)43-22-33(47)24(3)18-25-11-6-5-7-12-25)32(46)20-26(13-10-16-41-36(39)40-4)35(49)44-31(34(38)48)19-27-21-42-29-15-9-8-14-28(27)29/h5-9,11-12,14-15,21,23-24,26,30-31,42H,10,13,16-20,22H2,1-4H3,(H2,38,48)(H,44,49)(H3,39,40,41)(H2,43,45,50)/t24-,26+,30-,31-/m0/s1
• InChIKey: SGMXGGGEFACMDX-OTEJJTPWSA-N
• XLogP: 2.73
• TPSA: 213.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide?

The IUPAC name of (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide (CID 158076402) is (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide is C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@@H](C)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide?

The InChIKey is SGMXGGGEFACMDX-OTEJJTPWSA-N. The full InChI is InChI=1S/C37H52N8O5/c1-23(2)17-30(45-37(50)43-22-33(47)24(3)18-25-11-6-5-7-12-25)32(46)20-26(13-10-16-41-36(39)40-4)35(49)44-31(34(38)48)19-27-21-42-29-15-9-8-14-28(27)29/h5-9,11-12,14-15,21,23-24,26,30-31,42H,10,13,16-20,22H2,1-4H3,(H2,38,48)(H,44,49)(H3,39,40,41)(H2,43,45,50)/t24-,26+,30-,31-/m0/s1.

What are the key properties of (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide?

(2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide has a molecular weight of 688.87 g/mol, XLogP of 2.73, 20 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide is sourced from PubChem (CID 158076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).