[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C78H97BrF6N10O18 — CID 160534042

IUPAC[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOCCCC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCC(=O)CCCNC(=O)CCC(C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C62H80BrN9O12.C12H17NO4.C4F6O2/c1-5-81-30-31-83-33-32-82-29-22-46(73)10-8-23-65-56(75)21-19-47(40(2)3)59(77)69-51(13-9-24-66-61(64)79)54(74)34-41-14-16-42(17-15-41)58(76)67-45-18-20-50-43(35-45)36-52(68-50)60(78)72-39-44(38-63)57-49-12-7-6-11-48(49)55(37-53(57)72)84-62(80)71-27-25-70(4)26-28-71;1-2-17-9-3-4-10(14)7-8-13-11(15)5-6-12(13)16;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,11-12,14-18,20,35-37,40,44,47,51,68H,5,8-10,13,19,21-34,38-39H2,1-4H3,(H,65,75)(H,67,76)(H,69,77)(H3,64,66,79);5-6H,2-4,7-9H2,1H3;/t44-,47?,51?;;/m1../s1
InChIKeyQVXODSMVJNBUPS-LWRBOEINSA-N
MW1656.58 g/mol
LogP9.42
Rot. Bonds41

About [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione

[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 160534042) has the molecular formula C78H97BrF6N10O18 and a molecular weight of 1656.58 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID160534042
Molecular FormulaC78H97BrF6N10O18
Molecular Weight1656.58 g/mol
Exact Mass1654.61
IUPAC Name[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCOCCCC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCC(=O)CCCNC(=O)CCC(C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C62H80BrN9O12.C12H17NO4.C4F6O2/c1-5-81-30-31-83-33-32-82-29-22-46(73)10-8-23-65-56(75)21-19-47(40(2)3)59(77)69-51(13-9-24-66-61(64)79)54(74)34-41-14-16-42(17-15-41)58(76)67-45-18-20-50-43(35-45)36-52(68-50)60(78)72-39-44(38-63)57-49-12-7-6-11-48(49)55(37-53(57)72)84-62(80)71-27-25-70(4)26-28-71;1-2-17-9-3-4-10(14)7-8-13-11(15)5-6-12(13)16;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,11-12,14-18,20,35-37,40,44,47,51,68H,5,8-10,13,19,21-34,38-39H2,1-4H3,(H,65,75)(H,67,76)(H,69,77)(H3,64,66,79);5-6H,2-4,7-9H2,1H3;/t44-,47?,51?;;/m1../s1
InChIKeyQVXODSMVJNBUPS-LWRBOEINSA-N
XLogP9.42
TPSA370.95 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.58
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 160534042) is [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCOCCCC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCC(=O)CCCNC(=O)CCC(C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is QVXODSMVJNBUPS-LWRBOEINSA-N. The full InChI is InChI=1S/C62H80BrN9O12.C12H17NO4.C4F6O2/c1-5-81-30-31-83-33-32-82-29-22-46(73)10-8-23-65-56(75)21-19-47(40(2)3)59(77)69-51(13-9-24-66-61(64)79)54(74)34-41-14-16-42(17-15-41)58(76)67-45-18-20-50-43(35-45)36-52(68-50)60(78)72-39-44(38-63)57-49-12-7-6-11-48(49)55(37-53(57)72)84-62(80)71-27-25-70(4)26-28-71;1-2-17-9-3-4-10(14)7-8-13-11(15)5-6-12(13)16;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,11-12,14-18,20,35-37,40,44,47,51,68H,5,8-10,13,19,21-34,38-39H2,1-4H3,(H,65,75)(H,67,76)(H,69,77)(H3,64,66,79);5-6H,2-4,7-9H2,1H3;/t44-,47?,51?;;/m1../s1.
What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1656.58 g/mol, XLogP of 9.42, 41 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-[[6-[2-(2-ethoxyethoxy)ethoxy]-4-oxohexyl]amino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;1-(6-ethoxy-3-oxohexyl)pyrrole-2,5-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 160534042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).