(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C41H50N8O7 — CID 121242051

IUPAC(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc3)cc12
InChIInChI=1S/C41H50N8O7/c1-24(2)20-35(50)46-34(8-7-16-44-39(42)52)38(51)45-28-11-9-27(10-12-28)23-55-40(53)48(5)18-19-49(6)41(54)56-29-13-14-33-31(21-29)36-25(3)32-22-43-17-15-30(32)26(4)37(36)47-33/h9-15,17,21-22,24,34,47H,7-8,16,18-20,23H2,1-6H3,(H,45,51)(H,46,50)(H3,42,44,52)/t34-/m0/s1
InChIKeyMCSYZSWBYGTAHC-UMSFTDKQSA-N
MW766.90 g/mol
LogP6.10
Rot. Bonds15

About (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 121242051) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID121242051
Molecular FormulaC41H50N8O7
Molecular Weight766.90 g/mol
Exact Mass766.38
IUPAC Name(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc3)cc12
InChIInChI=1S/C41H50N8O7/c1-24(2)20-35(50)46-34(8-7-16-44-39(42)52)38(51)45-28-11-9-27(10-12-28)23-55-40(53)48(5)18-19-49(6)41(54)56-29-13-14-33-31(21-29)36-25(3)32-22-43-17-15-30(32)26(4)37(36)47-33/h9-15,17,21-22,24,34,47H,7-8,16,18-20,23H2,1-6H3,(H,45,51)(H,46,50)(H3,42,44,52)/t34-/m0/s1
InChIKeyMCSYZSWBYGTAHC-UMSFTDKQSA-N
XLogP6.10
TPSA201.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 159989933
(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(4R,5R,6S)-10-[2-[2-[2-[2-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-11,12-diaza-10-azoniatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methanamine
CID 159989932
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 163368952
[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 118018718
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
CID 155188109
(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
CID 167248692
[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 146232268
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
5-amino-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetic acid;5-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-N-[4-(bromomethyl)phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanamide;5-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxymethyl]phenyl]-6-methyl-4-oxoheptanamide;5-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol;hept-6-ynoic acid
CID 167539093
[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 118268124
[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 144791094

Frequently Asked Questions

What is the IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 121242051) is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1c2ccncc2c(C)c2c1[nH]c1ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc3)cc12.
What is the InChIKey of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is MCSYZSWBYGTAHC-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H50N8O7/c1-24(2)20-35(50)46-34(8-7-16-44-39(42)52)38(51)45-28-11-9-27(10-12-28)23-55-40(53)48(5)18-19-49(6)41(54)56-29-13-14-33-31(21-29)36-25(3)32-22-43-17-15-30(32)26(4)37(36)47-33/h9-15,17,21-22,24,34,47H,7-8,16,18-20,23H2,1-6H3,(H,45,51)(H,46,50)(H3,42,44,52)/t34-/m0/s1.
What are the key properties of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 766.90 g/mol, XLogP of 6.10, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 121242051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).