[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C59H71ClN10O13 — CID 88899423

IUPAC[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCOCCC(C)(C)Oc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC=O)cc4)c4cccc(C)c54)cc3c2)cc1
InChIInChI=1S/C59H71ClN10O13/c1-6-79-26-20-59(3,4)83-44-18-14-39(15-19-44)53(73)66-43-29-40-30-47(67-52(40)63-33-43)55(75)70-34-41(32-60)51-48(70)31-49(45-10-7-9-37(2)50(45)51)82-58(78)69(24-27-80-28-25-71)23-22-68(5)57(77)81-35-38-12-16-42(17-13-38)65-54(74)46(64-36-72)11-8-21-62-56(61)76/h7,9-10,12-19,29-31,33,36,41,46,71H,6,8,11,20-28,32,34-35H2,1-5H3,(H,63,67)(H,64,72)(H,65,74)(H,66,73)(H3,61,62,76)/t41-,46+/m1/s1
InChIKeyBZDFDHWBKZUYNX-AGTKMYHESA-N
MW1163.73 g/mol
LogP7.42
Rot. Bonds29

About [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 88899423) has the molecular formula C59H71ClN10O13 and a molecular weight of 1163.73 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID88899423
Molecular FormulaC59H71ClN10O13
Molecular Weight1163.73 g/mol
Exact Mass1162.49
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCOCCC(C)(C)Oc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC=O)cc4)c4cccc(C)c54)cc3c2)cc1
InChIInChI=1S/C59H71ClN10O13/c1-6-79-26-20-59(3,4)83-44-18-14-39(15-19-44)53(73)66-43-29-40-30-47(67-52(40)63-33-43)55(75)70-34-41(32-60)51-48(70)31-49(45-10-7-9-37(2)50(45)51)82-58(78)69(24-27-80-28-25-71)23-22-68(5)57(77)81-35-38-12-16-42(17-13-38)65-54(74)46(64-36-72)11-8-21-62-56(61)76/h7,9-10,12-19,29-31,33,36,41,46,71H,6,8,11,20-28,32,34-35H2,1-5H3,(H,63,67)(H,64,72)(H,65,74)(H,66,73)(H3,61,62,76)/t41-,46+/m1/s1
InChIKeyBZDFDHWBKZUYNX-AGTKMYHESA-N
XLogP7.42
TPSA298.41 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.73
LogP ≤ 57.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 88899423) is [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is CCOCCC(C)(C)Oc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC=O)cc4)c4cccc(C)c54)cc3c2)cc1.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The InChIKey is BZDFDHWBKZUYNX-AGTKMYHESA-N. The full InChI is InChI=1S/C59H71ClN10O13/c1-6-79-26-20-59(3,4)83-44-18-14-39(15-19-44)53(73)66-43-29-40-30-47(67-52(40)63-33-43)55(75)70-34-41(32-60)51-48(70)31-49(45-10-7-9-37(2)50(45)51)82-58(78)69(24-27-80-28-25-71)23-22-68(5)57(77)81-35-38-12-16-42(17-13-38)65-54(74)46(64-36-72)11-8-21-62-56(61)76/h7,9-10,12-19,29-31,33,36,41,46,71H,6,8,11,20-28,32,34-35H2,1-5H3,(H,63,67)(H,64,72)(H,65,74)(H,66,73)(H3,61,62,76)/t41-,46+/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?
[(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1163.73 g/mol, XLogP of 7.42, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[5-[[4-(4-ethoxy-2-methylbutan-2-yl)oxybenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-formamidopentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 88899423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).