(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

C99H113FN10O29 — CID 160574447

About (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (PubChem CID 160574447) has the molecular formula C99H113FN10O29 and a molecular weight of 1925.03 g/mol. Its IUPAC name is (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• PubChem CID: 160574447
• Molecular Formula: C99H113FN10O29
• Molecular Weight: 1925.03 g/mol
• Exact Mass: 1923.77
• IUPAC Name: (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• SMILES: Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NCC(=O)CCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1.O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1
• InChI: InChI=1S/C53H60N6O15.C46H53FN4O14/c1-34-19-20-40(59(72)73)31-43(34)51(68)56-45(28-37-16-9-4-10-17-37)46(63)30-39(27-36-14-7-3-8-15-36)50(67)55-32-42(62)18-11-25-54-49(66)38(26-35-12-5-2-6-13-35)29-41(61)21-22-44(52(69)70)57-53(71)58-47(74-33-60)23-24-48(64)65;47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h2-10,12-17,19-20,31,33,38-39,44-45,47H,11,18,21-30,32H2,1H3,(H,54,66)(H,55,67)(H,56,68)(H,64,65)(H,69,70)(H2,57,58,71);1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t38-,39?,44+,45+,47-;33?,36-,37-,38?,42+/m10/s1/i;47-1
• InChIKey: RAYRTFKZOBCKQV-AQOMFRIHSA-N
• XLogP: 7.99
• TPSA: 601.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 65
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The IUPAC name of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (CID 160574447) is (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

What is the SMILES notation for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The canonical SMILES for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NCC(=O)CCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1.O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1.

What is the InChIKey of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The InChIKey is RAYRTFKZOBCKQV-AQOMFRIHSA-N. The full InChI is InChI=1S/C53H60N6O15.C46H53FN4O14/c1-34-19-20-40(59(72)73)31-43(34)51(68)56-45(28-37-16-9-4-10-17-37)46(63)30-39(27-36-14-7-3-8-15-36)50(67)55-32-42(62)18-11-25-54-49(66)38(26-35-12-5-2-6-13-35)29-41(61)21-22-44(52(69)70)57-53(71)58-47(74-33-60)23-24-48(64)65;47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h2-10,12-17,19-20,31,33,38-39,44-45,47H,11,18,21-30,32H2,1H3,(H,54,66)(H,55,67)(H,56,68)(H,64,65)(H,69,70)(H2,57,58,71);1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t38-,39?,44+,45+,47-;33?,36-,37-,38?,42+/m10/s1/i;47-1.

What are the key properties of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid has a molecular weight of 1925.03 g/mol, XLogP of 7.99, 65 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 160574447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).