(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one

C28H28N6O3 — CID 10413494

IUPAC(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one
SMILESCNC1CC2O[C@@](C)([C@@H]1OC)n1c3ccc(N)cc3c3c4c(c5c6cc(N)ccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H28N6O3/c1-28-26(36-3)17(31-2)10-20(37-28)33-18-6-4-12(29)8-14(18)22-23-16(11-32-27(23)35)21-15-9-13(30)5-7-19(15)34(28)25(21)24(22)33/h4-9,17,20,26,31H,10-11,29-30H2,1-3H3,(H,32,35)/t17?,20?,26-,28+/m1/s1
InChIKeyKEZGPXSYLNBZQN-COGAMNIMSA-N
MW496.57 g/mol
LogP3.52
Rot. Bonds2

About (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one

(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one (PubChem CID 10413494) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one.

Molecular Properties

Compound Name(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one
PubChem CID10413494
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one
SMILESCNC1CC2O[C@@](C)([C@@H]1OC)n1c3ccc(N)cc3c3c4c(c5c6cc(N)ccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H28N6O3/c1-28-26(36-3)17(31-2)10-20(37-28)33-18-6-4-12(29)8-14(18)22-23-16(11-32-27(23)35)21-15-9-13(30)5-7-19(15)34(28)25(21)24(22)33/h4-9,17,20,26,31H,10-11,29-30H2,1-3H3,(H,32,35)/t17?,20?,26-,28+/m1/s1
InChIKeyKEZGPXSYLNBZQN-COGAMNIMSA-N
XLogP3.52
TPSA121.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one?
The IUPAC name of (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one (CID 10413494) is (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one.
What is the SMILES notation for (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one?
The canonical SMILES for (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one is CNC1CC2O[C@@](C)([C@@H]1OC)n1c3ccc(N)cc3c3c4c(c5c6cc(N)ccc6n2c5c31)C(=O)NC4.
What is the InChIKey of (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one?
The InChIKey is KEZGPXSYLNBZQN-COGAMNIMSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-28-26(36-3)17(31-2)10-20(37-28)33-18-6-4-12(29)8-14(18)22-23-16(11-32-27(23)35)21-15-9-13(30)5-7-19(15)34(28)25(21)24(22)33/h4-9,17,20,26,31H,10-11,29-30H2,1-3H3,(H,32,35)/t17?,20?,26-,28+/m1/s1.
What are the key properties of (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one?
(2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one has a molecular weight of 496.57 g/mol, XLogP of 3.52, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-11,23-diamino-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one is sourced from PubChem (CID 10413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).