(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide

C40H36Cl2N6O6 — CID 15977946

IUPAC(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@H]1Cc2ccc3c(c2)[C@]2(c4ccccc4O[C@H]2O3)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H36Cl2N6O6/c1-17(2)28(43)36(50)45-24-16-19-13-14-26-22(15-19)40(21-10-6-8-12-25(21)51-39(40)52-26)32-30(47-37(54-32)29(18(3)4)46-35(24)49)38-48-34(42)31(53-38)27-20-9-5-7-11-23(20)44-33(27)41/h5-15,17-18,24,28-29,39,44H,16,43H2,1-4H3,(H,45,50)(H,46,49)/t24-,28-,29-,39-,40+/m0/s1
InChIKeyBDGYEBNCMAOHIG-WHRYDMICSA-N
MW767.67 g/mol
LogP7.07
Rot. Bonds6

About (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide

(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide (PubChem CID 15977946) has the molecular formula C40H36Cl2N6O6 and a molecular weight of 767.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
PubChem CID15977946
Molecular FormulaC40H36Cl2N6O6
Molecular Weight767.67 g/mol
Exact Mass766.21
IUPAC Name(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@H]1Cc2ccc3c(c2)[C@]2(c4ccccc4O[C@H]2O3)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C40H36Cl2N6O6/c1-17(2)28(43)36(50)45-24-16-19-13-14-26-22(15-19)40(21-10-6-8-12-25(21)51-39(40)52-26)32-30(47-37(54-32)29(18(3)4)46-35(24)49)38-48-34(42)31(53-38)27-20-9-5-7-11-23(20)44-33(27)41/h5-15,17-18,24,28-29,39,44H,16,43H2,1-4H3,(H,45,50)(H,46,49)/t24-,28-,29-,39-,40+/m0/s1
InChIKeyBDGYEBNCMAOHIG-WHRYDMICSA-N
XLogP7.07
TPSA170.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.67
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide (CID 15977946) is (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@H]1Cc2ccc3c(c2)[C@]2(c4ccccc4O[C@H]2O3)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
The InChIKey is BDGYEBNCMAOHIG-WHRYDMICSA-N. The full InChI is InChI=1S/C40H36Cl2N6O6/c1-17(2)28(43)36(50)45-24-16-19-13-14-26-22(15-19)40(21-10-6-8-12-25(21)51-39(40)52-26)32-30(47-37(54-32)29(18(3)4)46-35(24)49)38-48-34(42)31(53-38)27-20-9-5-7-11-23(20)44-33(27)41/h5-15,17-18,24,28-29,39,44H,16,43H2,1-4H3,(H,45,50)(H,46,49)/t24-,28-,29-,39-,40+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide has a molecular weight of 767.67 g/mol, XLogP of 7.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,9S,16S,19S)-22-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-8,10,26-trioxa-18,21-diazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-3-methylbutanamide is sourced from PubChem (CID 15977946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).