[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C96H103Cl2N19O15 — CID 157459717

About [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 157459717) has the molecular formula C96H103Cl2N19O15 and a molecular weight of 1833.90 g/mol. Its IUPAC name is [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 157459717
• Molecular Formula: C96H103Cl2N19O15
• Molecular Weight: 1833.90 g/mol
• Exact Mass: 1831.73
• IUPAC Name: [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)c2ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc2)CC4)CC1.CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC4)CC1
• InChI: InChI=1S/C53H57ClN10O9.C43H46ClN9O6/c1-60-24-26-61(27-25-60)53(72)73-44-29-43-48(37-9-5-4-8-36(37)44)33(30-54)31-64(43)51(70)41-28-38-35-20-23-62(42(35)17-16-39(38)58-41)50(69)32-12-14-34(15-13-32)57-49(68)40(10-7-21-56-52(55)71)59-45(65)11-3-2-6-22-63-46(66)18-19-47(63)67;1-50-17-19-51(20-18-50)43(58)59-37-22-36-38(30-6-3-2-5-29(30)37)26(23-44)24-53(36)41(56)34-21-31-28-14-16-52(35(28)13-12-33(31)49-34)40(55)25-8-10-27(11-9-25)48-39(54)32(45)7-4-15-47-42(46)57/h4-5,8-9,12-19,28-29,33,40,58H,2-3,6-7,10-11,20-27,30-31H2,1H3,(H,57,68)(H,59,65)(H3,55,56,71);2-3,5-6,8-13,21-22,26,32,49H,4,7,14-20,23-24,45H2,1H3,(H,48,54)(H3,46,47,57)/t33-,40+;26-,32+/m11/s1
• InChIKey: BTTUIRNPVZJPHL-KNOWMQTGSA-N
• XLogP: 10.58
• TPSA: 439.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.90
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 157459717) is [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)c2ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc2)CC4)CC1.CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC4)CC1.

What is the InChIKey of [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is BTTUIRNPVZJPHL-KNOWMQTGSA-N. The full InChI is InChI=1S/C53H57ClN10O9.C43H46ClN9O6/c1-60-24-26-61(27-25-60)53(72)73-44-29-43-48(37-9-5-4-8-36(37)44)33(30-54)31-64(43)51(70)41-28-38-35-20-23-62(42(35)17-16-39(38)58-41)50(69)32-12-14-34(15-13-32)57-49(68)40(10-7-21-56-52(55)71)59-45(65)11-3-2-6-22-63-46(66)18-19-47(63)67;1-50-17-19-51(20-18-50)43(58)59-37-22-36-38(30-6-3-2-5-29(30)37)26(23-44)24-53(36)41(56)34-21-31-28-14-16-52(35(28)13-12-33(31)49-34)40(55)25-8-10-27(11-9-25)48-39(54)32(45)7-4-15-47-42(46)57/h4-5,8-9,12-19,28-29,33,40,58H,2-3,6-7,10-11,20-27,30-31H2,1H3,(H,57,68)(H,59,65)(H3,55,56,71);2-3,5-6,8-13,21-22,26,32,49H,4,7,14-20,23-24,45H2,1H3,(H,48,54)(H3,46,47,57)/t33-,40+;26-,32+/m11/s1.

What are the key properties of [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1833.90 g/mol, XLogP of 10.58, 27 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157459717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).