2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate

C122H130N12O22 — CID 157378897

About 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate

2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate (PubChem CID 157378897) has the molecular formula C122H130N12O22 and a molecular weight of 2116.44 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate
• PubChem CID: 157378897
• Molecular Formula: C122H130N12O22
• Molecular Weight: 2116.44 g/mol
• Exact Mass: 2114.94
• IUPAC Name: 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate
• SMILES: COc1ccc(C(NCCCCC(NC(=O)[C@@H](N)Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C52H57N5O7.C42H46N4O4.C14H16N2O6.C14H11NO5/c1-64-44-30-26-42(27-31-44)52(40-18-8-3-9-19-40,41-20-10-4-11-21-41)53-34-14-13-22-45(50(62)54-43-28-24-39(37-58)25-29-43)56-51(63)46(36-38-16-6-2-7-17-38)55-47(59)23-12-5-15-35-57-48(60)32-33-49(57)61;1-50-37-26-22-35(23-27-37)42(33-15-7-3-8-16-33,34-17-9-4-10-18-34)44-28-12-11-19-39(41(49)45-36-24-20-32(30-47)21-25-36)46-40(48)38(43)29-31-13-5-2-6-14-31;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-10-2-6-12(7-3-10)19-14(16)20-13-8-4-11(5-9-13)15(17)18/h2-4,6-11,16-21,24-33,45-46,53,58H,5,12-15,22-23,34-37H2,1H3,(H,54,62)(H,55,59)(H,56,63);2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48);5-6H,1-4,7-9H2;2-9H,1H3/t45?,46-;38-,39?;;/m00../s1
• InChIKey: BKQIPWJIJCRCRL-OZPPXANOSA-N
• XLogP: 16.07
• TPSA: 471.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 51
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.44
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate?

The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate (CID 157378897) is 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate is COc1ccc(C(NCCCCC(NC(=O)[C@@H](N)Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate?

The InChIKey is BKQIPWJIJCRCRL-OZPPXANOSA-N. The full InChI is InChI=1S/C52H57N5O7.C42H46N4O4.C14H16N2O6.C14H11NO5/c1-64-44-30-26-42(27-31-44)52(40-18-8-3-9-19-40,41-20-10-4-11-21-41)53-34-14-13-22-45(50(62)54-43-28-24-39(37-58)25-29-43)56-51(63)46(36-38-16-6-2-7-17-38)55-47(59)23-12-5-15-35-57-48(60)32-33-49(57)61;1-50-37-26-22-35(23-27-37)42(33-15-7-3-8-16-33,34-17-9-4-10-18-34)44-28-12-11-19-39(41(49)45-36-24-20-32(30-47)21-25-36)46-40(48)38(43)29-31-13-5-2-6-14-31;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-10-2-6-12(7-3-10)19-14(16)20-13-8-4-11(5-9-13)15(17)18/h2-4,6-11,16-21,24-33,45-46,53,58H,5,12-15,22-23,34-37H2,1H3,(H,54,62)(H,55,59)(H,56,63);2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48);5-6H,1-4,7-9H2;2-9H,1H3/t45?,46-;38-,39?;;/m00../s1.

What are the key properties of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate?

2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate has a molecular weight of 2116.44 g/mol, XLogP of 16.07, 51 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide;(4-methylphenyl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 157378897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).