[4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 166986245) has the molecular formula C64H97N9O11 and a molecular weight of 1168.53 g/mol. Its IUPAC name is [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID	166986245
Molecular Formula	C64H97N9O11
Molecular Weight	1168.53 g/mol
Exact Mass	1167.73
IUPAC Name	[4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILES	C=C(CNC(=C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)Nc1ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=C)N2CCCC2C(OC)C(C)C(=O)NC(C)C(O)c2ccccc2)OC)C(C)C)cc1
InChI	InChI=1S/C64H97N9O11/c1-16-42(6)59(52(82-14)36-44(8)72-35-23-26-51(72)61(83-15)45(9)62(79)68-47(11)60(78)49-24-19-17-20-25-49)70(12)56(77)38-66-63(80)58(41(4)5)71(13)64(81)84-39-48-28-30-50(31-29-48)67-43(7)37-65-46(10)57(40(2)3)69-53(74)27-21-18-22-34-73-54(75)32-33-55(73)76/h17,19-20,24-25,28-33,40-42,45,47,51-52,57-61,65,67,78H,7-8,10,16,18,21-23,26-27,34-39H2,1-6,9,11-15H3,(H,66,80)(H,68,79)(H,69,74)
InChIKey	QKCORIAEOQXHEG-UHFFFAOYSA-N
XLogP	7.20
TPSA	240.52 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	36
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.53
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 166986245) is [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is C=C(CNC(=C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)Nc1ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=C)N2CCCC2C(OC)C(C)C(=O)NC(C)C(O)c2ccccc2)OC)C(C)C)cc1.

What is the InChIKey of [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is QKCORIAEOQXHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H97N9O11/c1-16-42(6)59(52(82-14)36-44(8)72-35-23-26-51(72)61(83-15)45(9)62(79)68-47(11)60(78)49-24-19-17-20-25-49)70(12)56(77)38-66-63(80)58(41(4)5)71(13)64(81)84-39-48-28-30-50(31-29-48)67-43(7)37-65-46(10)57(40(2)3)69-53(74)27-21-18-22-34-73-54(75)32-33-55(73)76/h17,19-20,24-25,28-33,40-42,45,47,51-52,57-61,65,67,78H,7-8,10,16,18,21-23,26-27,34-39H2,1-6,9,11-15H3,(H,66,80)(H,68,79)(H,69,74).

What are the key properties of [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

Where does this data come from?

All data for [4-[3-[[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpent-1-en-2-yl]amino]prop-1-en-2-ylamino]phenyl]methyl N-[1-[[2-[[7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).