(2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide

C52H72N14O10 — CID 90297878

About (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide (PubChem CID 90297878) has the molecular formula C52H72N14O10 and a molecular weight of 1053.24 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide
• PubChem CID: 90297878
• Molecular Formula: C52H72N14O10
• Molecular Weight: 1053.24 g/mol
• Exact Mass: 1052.56
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C52H72N14O10/c1-29(2)23-39(47(72)59-37(21-14-22-57-51(55)56-5)46(71)60-38(44(54)69)25-32-15-8-6-9-16-32)63-52(76)66-65-49(74)40(26-33-17-10-7-11-18-33)62-50(75)43(31(4)67)64-48(73)41(27-42(53)68)61-45(70)30(3)24-34-28-58-36-20-13-12-19-35(34)36/h6-13,15-20,28-31,37-41,43,58,67H,14,21-27H2,1-5H3,(H2,53,68)(H2,54,69)(H,59,72)(H,60,71)(H,61,70)(H,62,75)(H,64,73)(H,65,74)(H3,55,56,57)(H2,63,66,76)/t30-,31?,37-,38-,39-,40-,41-,43-/m0/s1
• InChIKey: YKHXFOZUZWMEEB-OTYLSUKLSA-N
• XLogP: -0.94
• TPSA: 388.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.24
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide (CID 90297878) is (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide?

The InChIKey is YKHXFOZUZWMEEB-OTYLSUKLSA-N. The full InChI is InChI=1S/C52H72N14O10/c1-29(2)23-39(47(72)59-37(21-14-22-57-51(55)56-5)46(71)60-38(44(54)69)25-32-15-8-6-9-16-32)63-52(76)66-65-49(74)40(26-33-17-10-7-11-18-33)62-50(75)43(31(4)67)64-48(73)41(27-42(53)68)61-45(70)30(3)24-34-28-58-36-20-13-12-19-35(34)36/h6-13,15-20,28-31,37-41,43,58,67H,14,21-27H2,1-5H3,(H2,53,68)(H2,54,69)(H,59,72)(H,60,71)(H,61,70)(H,62,75)(H,64,73)(H,65,74)(H3,55,56,57)(H2,63,66,76)/t30-,31?,37-,38-,39-,40-,41-,43-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide has a molecular weight of 1053.24 g/mol, XLogP of -0.94, 28 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanediamide is sourced from PubChem (CID 90297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).