(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C76H110N18O32 — CID 159170017

About (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 159170017) has the molecular formula C76H110N18O32 and a molecular weight of 1787.81 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 159170017
• Molecular Formula: C76H110N18O32
• Molecular Weight: 1787.81 g/mol
• Exact Mass: 1786.75
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H67N9O16.C32H43N9O16/c1-42(2,3)67-37(56)18-17-33(39(58)69-44(7,8)9)50-40(59)49-32(38(57)68-43(4,5)6)13-10-11-20-45-35(54)14-12-22-65-23-24-66-41(60)51-27-29(48-28-51)19-21-46-36(55)26-47-31-16-15-30(52(61)62)25-34(31)53(63)64;42-26(33-11-2-1-4-23(29(46)47)37-31(50)38-24(30(48)49)8-9-28(44)45)5-3-13-56-14-15-57-32(51)39-18-20(36-19-39)10-12-34-27(43)17-35-22-7-6-21(40(52)53)16-25(22)41(54)55/h15-16,25,27-28,32-33,47H,10-14,17-24,26H2,1-9H3,(H,45,54)(H,46,55)(H2,49,50,59);6-7,16,18-19,23-24,35H,1-5,8-15,17H2,(H,33,42)(H,34,43)(H,44,45)(H,46,47)(H,48,49)(H2,37,38,50)/t32-,33-;23-,24-/m00/s1
• InChIKey: KLOJIFZGMRLGRP-LFALUXTRSA-N
• XLogP: 4.99
• TPSA: 692.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 159170017) is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is KLOJIFZGMRLGRP-LFALUXTRSA-N. The full InChI is InChI=1S/C44H67N9O16.C32H43N9O16/c1-42(2,3)67-37(56)18-17-33(39(58)69-44(7,8)9)50-40(59)49-32(38(57)68-43(4,5)6)13-10-11-20-45-35(54)14-12-22-65-23-24-66-41(60)51-27-29(48-28-51)19-21-46-36(55)26-47-31-16-15-30(52(61)62)25-34(31)53(63)64;42-26(33-11-2-1-4-23(29(46)47)37-31(50)38-24(30(48)49)8-9-28(44)45)5-3-13-56-14-15-57-32(51)39-18-20(36-19-39)10-12-34-27(43)17-35-22-7-6-21(40(52)53)16-25(22)41(54)55/h15-16,25,27-28,32-33,47H,10-14,17-24,26H2,1-9H3,(H,45,54)(H,46,55)(H2,49,50,59);6-7,16,18-19,23-24,35H,1-5,8-15,17H2,(H,33,42)(H,34,43)(H,44,45)(H,46,47)(H,48,49)(H2,37,38,50)/t32-,33-;23-,24-/m00/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1787.81 g/mol, XLogP of 4.99, 54 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 159170017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).