4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 134600164) has the molecular formula C48H67ClN4O11S and a molecular weight of 943.60 g/mol. Its IUPAC name is 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name	4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID	134600164
Molecular Formula	C48H67ClN4O11S
Molecular Weight	943.60 g/mol
Exact Mass	942.42
IUPAC Name	4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILES	CNC(=O)C1CCC(CN2C(=O)CC(SCCCO[C@H](C)C(=O)C[C@H]3CC(=O)N(C)c4cc(cc(C)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)C2=O)CC1
InChI	InChI=1S/C48H67ClN4O11S/c1-27-11-9-12-39(61-8)48(60)25-37(63-46(59)51-48)29(3)43-47(5,64-43)34(23-40(55)52(7)35-21-32(19-27)20-28(2)42(35)49)22-36(54)30(4)62-17-10-18-65-38-24-41(56)53(45(38)58)26-31-13-15-33(16-14-31)44(57)50-6/h9,11-12,20-21,29-31,33-34,37-39,43,60H,10,13-19,22-26H2,1-8H3,(H,50,57)(H,51,59)/b12-9+,27-11+/t29-,30-,31?,33?,34+,37+,38?,39-,43+,47+,48+/m1/s1
InChIKey	NZHFWQBAMFCEBD-MCOBSQRTSA-N
XLogP	5.84
TPSA	193.41 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	13
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 134600164) is 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)CC(SCCCO[C@H](C)C(=O)C[C@H]3CC(=O)N(C)c4cc(cc(C)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)C2=O)CC1.

What is the InChIKey of 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The InChIKey is NZHFWQBAMFCEBD-MCOBSQRTSA-N. The full InChI is InChI=1S/C48H67ClN4O11S/c1-27-11-9-12-39(61-8)48(60)25-37(63-46(59)51-48)29(3)43-47(5,64-43)34(23-40(55)52(7)35-21-32(19-27)20-28(2)42(35)49)22-36(54)30(4)62-17-10-18-65-38-24-41(56)53(45(38)58)26-31-13-15-33(16-14-31)44(57)50-6/h9,11-12,20-21,29-31,33-34,37-39,43,60H,10,13-19,22-26H2,1-8H3,(H,50,57)(H,51,59)/b12-9+,27-11+/t29-,30-,31?,33?,34+,37+,38?,39-,43+,47+,48+/m1/s1.

What are the key properties of 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?

Where does this data come from?

All data for 4-[[3-[3-[(2R)-4-[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 134600164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).