[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione

C80H104BrF6N11O18S — CID 158982755

IUPAC[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione
SMILESCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.CCNC(=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.CCNS.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C52H62BrN9O8.C22H35NO8.C4F6O2.C2H7NS/c1-5-55-46(64)19-17-37(31(2)3)49(66)59-41(11-8-20-56-51(54)68)44(63)25-32-12-14-33(15-13-32)48(65)57-36-16-18-40-34(26-36)27-42(58-40)50(67)62-30-35(29-53)47-39-10-7-6-9-38(39)45(28-43(47)62)70-52(69)61-23-21-60(4)22-24-61;1-2-4-19(24)9-12-29-14-16-31-18-17-30-15-13-28-11-3-5-20(25)8-10-23-21(26)6-7-22(23)27;5-3(6,7)1(11)2(12)4(8,9)10;1-2-3-4/h6-7,9-10,12-16,18,26-28,31,35,37,41,58H,5,8,11,17,19-25,29-30H2,1-4H3,(H,55,64)(H,57,65)(H,59,66)(H3,54,56,68);6-7H,2-5,8-18H2,1H3;;3-4H,2H2,1H3/t35-,37?,41?;;;/m1.../s1
InChIKeyJPFBBCCBIPDWMJ-POGCCMEASA-N
MW1733.73 g/mol
LogP9.86
Rot. Bonds42

About [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione

[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione (PubChem CID 158982755) has the molecular formula C80H104BrF6N11O18S and a molecular weight of 1733.73 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione
PubChem CID158982755
Molecular FormulaC80H104BrF6N11O18S
Molecular Weight1733.73 g/mol
Exact Mass1731.64
IUPAC Name[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione
SMILESCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.CCNC(=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.CCNS.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C52H62BrN9O8.C22H35NO8.C4F6O2.C2H7NS/c1-5-55-46(64)19-17-37(31(2)3)49(66)59-41(11-8-20-56-51(54)68)44(63)25-32-12-14-33(15-13-32)48(65)57-36-16-18-40-34(26-36)27-42(58-40)50(67)62-30-35(29-53)47-39-10-7-6-9-38(39)45(28-43(47)62)70-52(69)61-23-21-60(4)22-24-61;1-2-4-19(24)9-12-29-14-16-31-18-17-30-15-13-28-11-3-5-20(25)8-10-23-21(26)6-7-22(23)27;5-3(6,7)1(11)2(12)4(8,9)10;1-2-3-4/h6-7,9-10,12-16,18,26-28,31,35,37,41,58H,5,8,11,17,19-25,29-30H2,1-4H3,(H,55,64)(H,57,65)(H,59,66)(H3,54,56,68);6-7H,2-5,8-18H2,1H3;;3-4H,2H2,1H3/t35-,37?,41?;;;/m1.../s1
InChIKeyJPFBBCCBIPDWMJ-POGCCMEASA-N
XLogP9.86
TPSA382.98 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.73
LogP ≤ 59.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-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-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione?
The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione (CID 158982755) is [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione?
The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione is CCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.CCNC(=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.CCNS.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-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione?
The InChIKey is JPFBBCCBIPDWMJ-POGCCMEASA-N. The full InChI is InChI=1S/C52H62BrN9O8.C22H35NO8.C4F6O2.C2H7NS/c1-5-55-46(64)19-17-37(31(2)3)49(66)59-41(11-8-20-56-51(54)68)44(63)25-32-12-14-33(15-13-32)48(65)57-36-16-18-40-34(26-36)27-42(58-40)50(67)62-30-35(29-53)47-39-10-7-6-9-38(39)45(28-43(47)62)70-52(69)61-23-21-60(4)22-24-61;1-2-4-19(24)9-12-29-14-16-31-18-17-30-15-13-28-11-3-5-20(25)8-10-23-21(26)6-7-22(23)27;5-3(6,7)1(11)2(12)4(8,9)10;1-2-3-4/h6-7,9-10,12-16,18,26-28,31,35,37,41,58H,5,8,11,17,19-25,29-30H2,1-4H3,(H,55,64)(H,57,65)(H,59,66)(H3,54,56,68);6-7H,2-5,8-18H2,1H3;;3-4H,2H2,1H3/t35-,37?,41?;;;/m1.../s1.
What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione?
[(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione has a molecular weight of 1733.73 g/mol, XLogP of 9.86, 42 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[6-(carbamoylamino)-3-[[5-(ethylamino)-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;N-ethylthiohydroxylamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[3-oxo-6-[2-[2-[2-(3-oxohexoxy)ethoxy]ethoxy]ethoxy]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 158982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).