[4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

[4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 159284872) has the molecular formula C64H74ClN9O14 and a molecular weight of 1228.80 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
PubChem CID	159284872
Molecular Formula	C64H74ClN9O14
Molecular Weight	1228.80 g/mol
Exact Mass	1227.50
IUPAC Name	[4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
SMILES	COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCOCCN4C(=O)C=CC4=O)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@H](C(C)C)N(C)C)cc4)c4cccc(C)c54)cn3c2)cc1
InChI	InChI=1S/C64H74ClN9O14/c1-40(2)59(69(5)6)52(75)32-42(4)60(78)66-46-16-12-43(13-17-46)38-86-63(81)70(7)24-25-71(26-28-84-30-31-85-29-27-73-55(76)22-23-56(73)77)64(82)88-53-33-51-58(57-41(3)10-9-11-49(53)57)45(34-65)35-74(51)62(80)50-37-72-36-47(18-21-54(72)68-50)67-61(79)44-14-19-48(20-15-44)87-39-83-8/h9-23,33,36-37,40,42,45,59H,24-32,34-35,38-39H2,1-8H3,(H,66,78)(H,67,79)/t42-,45-,59+/m1/s1
InChIKey	KZJQHTCGRSVMGN-VCWCMBFISA-N
XLogP	8.16
TPSA	249.50 Å²
H-Bond Donors	2
H-Bond Acceptors	17
Rotatable Bonds	29
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.80
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (CID 159284872) is [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is COCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N(CCOCCOCCN4C(=O)C=CC4=O)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@H](C(C)C)N(C)C)cc4)c4cccc(C)c54)cn3c2)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is KZJQHTCGRSVMGN-VCWCMBFISA-N. The full InChI is InChI=1S/C64H74ClN9O14/c1-40(2)59(69(5)6)52(75)32-42(4)60(78)66-46-16-12-43(13-17-46)38-86-63(81)70(7)24-25-71(26-28-84-30-31-85-29-27-73-55(76)22-23-56(73)77)64(82)88-53-33-51-58(57-41(3)10-9-11-49(53)57)45(34-65)35-74(51)62(80)50-37-72-36-47(18-21-54(72)68-50)67-61(79)44-14-19-48(20-15-44)87-39-83-8/h9-23,33,36-37,40,42,45,59H,24-32,34-35,38-39H2,1-8H3,(H,66,78)(H,67,79)/t42-,45-,59+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-5-(dimethylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[[4-(methoxymethoxy)benzoyl]amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159284872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).