(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

C54H77N13O9 — CID 10701306

About (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 10701306) has the molecular formula C54H77N13O9 and a molecular weight of 1052.29 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 10701306
• Molecular Formula: C54H77N13O9
• Molecular Weight: 1052.29 g/mol
• Exact Mass: 1051.60
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CC(C)C[C@@H](/C=C/[C@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C54H77N13O9/c1-30(2)21-35(48(57)70)17-18-37(22-31(3)4)63-53(75)44(25-38-27-58-29-61-38)64-46(69)28-60-54(76)47(32(5)6)67-49(71)33(7)62-52(74)43(24-36-26-59-41-16-12-11-15-39(36)41)66-51(73)42(19-20-45(56)68)65-50(72)40(55)23-34-13-9-8-10-14-34/h8-18,26-27,29-33,35,37,40,42-44,47,59H,19-25,28,55H2,1-7H3,(H2,56,68)(H2,57,70)(H,58,61)(H,60,76)(H,62,74)(H,63,75)(H,64,69)(H,65,72)(H,66,73)(H,67,71)/b18-17+/t33-,35+,37+,40+,42-,43-,44-,47-/m0/s1
• InChIKey: RNFVVJSZNNQSCR-XVLFGAFVSA-N
• XLogP: 0.96
• TPSA: 360.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.29
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (CID 10701306) is (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is CC(C)C[C@@H](/C=C/[C@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is RNFVVJSZNNQSCR-XVLFGAFVSA-N. The full InChI is InChI=1S/C54H77N13O9/c1-30(2)21-35(48(57)70)17-18-37(22-31(3)4)63-53(75)44(25-38-27-58-29-61-38)64-46(69)28-60-54(76)47(32(5)6)67-49(71)33(7)62-52(74)43(24-36-26-59-41-16-12-11-15-39(36)41)66-51(73)42(19-20-45(56)68)65-50(72)40(55)23-34-13-9-8-10-14-34/h8-18,26-27,29-33,35,37,40,42-44,47,59H,19-25,28,55H2,1-7H3,(H2,56,68)(H2,57,70)(H,58,61)(H,60,76)(H,62,74)(H,63,75)(H,64,69)(H,65,72)(H,66,73)(H,67,71)/b18-17+/t33-,35+,37+,40+,42-,43-,44-,47-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1052.29 g/mol, XLogP of 0.96, 31 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,4S,7S)-7-carbamoyl-2,9-dimethyldec-5-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 10701306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).