[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C74H93BrF6N14O18 — CID 158393416

IUPAC[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)CNC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(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/C50H60BrN11O8.C20H33N3O8.C4F6O2/c1-5-53-42(63)27-55-44(29(2)3)47(66)59-38(11-8-18-54-49(52)68)46(65)56-33-14-12-30(13-15-33)45(64)57-34-16-17-37-31(23-34)24-39(58-37)48(67)62-28-32(26-51)43-36-10-7-6-9-35(36)41(25-40(43)62)70-50(69)61-21-19-60(4)20-22-61;1-2-21-18(25)6-9-28-11-13-30-15-16-31-14-12-29-10-7-22-17(24)5-8-23-19(26)3-4-20(23)27;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,9-10,12-17,23-25,29,32,38,44,55,58H,5,8,11,18-22,26-28H2,1-4H3,(H,53,63)(H,56,65)(H,57,64)(H,59,66)(H3,52,54,68);3-4H,2,5-16H2,1H3,(H,21,25)(H,22,24);/t32-,38?,44?;;/m1../s1
InChIKeyGXGBTMPKGALYDD-YMQGYGJHSA-N
MW1660.53 g/mol
LogP5.34
Rot. Bonds38

About [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158393416) has the molecular formula C74H93BrF6N14O18 and a molecular weight of 1660.53 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158393416
Molecular FormulaC74H93BrF6N14O18
Molecular Weight1660.53 g/mol
Exact Mass1658.59
IUPAC Name[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)CNC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(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/C50H60BrN11O8.C20H33N3O8.C4F6O2/c1-5-53-42(63)27-55-44(29(2)3)47(66)59-38(11-8-18-54-49(52)68)46(65)56-33-14-12-30(13-15-33)45(64)57-34-16-17-37-31(23-34)24-39(58-37)48(67)62-28-32(26-51)43-36-10-7-6-9-35(36)41(25-40(43)62)70-50(69)61-21-19-60(4)20-22-61;1-2-21-18(25)6-9-28-11-13-30-15-16-31-14-12-29-10-7-22-17(24)5-8-23-19(26)3-4-20(23)27;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,9-10,12-17,23-25,29,32,38,44,55,58H,5,8,11,18-22,26-28H2,1-4H3,(H,53,63)(H,56,65)(H,57,64)(H,59,66)(H3,52,54,68);3-4H,2,5-16H2,1H3,(H,21,25)(H,22,24);/t32-,38?,44?;;/m1../s1
InChIKeyGXGBTMPKGALYDD-YMQGYGJHSA-N
XLogP5.34
TPSA419.07 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001660.53
LogP ≤ 55.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;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-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158393416) is [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)CNC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(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-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is GXGBTMPKGALYDD-YMQGYGJHSA-N. The full InChI is InChI=1S/C50H60BrN11O8.C20H33N3O8.C4F6O2/c1-5-53-42(63)27-55-44(29(2)3)47(66)59-38(11-8-18-54-49(52)68)46(65)56-33-14-12-30(13-15-33)45(64)57-34-16-17-37-31(23-34)24-39(58-37)48(67)62-28-32(26-51)43-36-10-7-6-9-35(36)41(25-40(43)62)70-50(69)61-21-19-60(4)20-22-61;1-2-21-18(25)6-9-28-11-13-30-15-16-31-14-12-29-10-7-22-17(24)5-8-23-19(26)3-4-20(23)27;5-3(6,7)1(11)2(12)4(8,9)10/h6-7,9-10,12-17,23-25,29,32,38,44,55,58H,5,8,11,18-22,26-28H2,1-4H3,(H,53,63)(H,56,65)(H,57,64)(H,59,66)(H3,52,54,68);3-4H,2,5-16H2,1H3,(H,21,25)(H,22,24);/t32-,38?,44?;;/m1../s1.
What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1660.53 g/mol, XLogP of 5.34, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158393416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).