(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide

C28H36N4O6 — CID 119025816

IUPAC(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1C[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C
InChIInChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1
InChIKeyAZDDAJXLYMVMAW-FKTFMUQYSA-N
MW524.62 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide

(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide (PubChem CID 119025816) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
PubChem CID119025816
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1C[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C
InChIInChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1
InChIKeyAZDDAJXLYMVMAW-FKTFMUQYSA-N
XLogP0.90
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide (CID 119025816) is (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1C[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C.
What is the InChIKey of (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide?
The InChIKey is AZDDAJXLYMVMAW-FKTFMUQYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide?
(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide has a molecular weight of 524.62 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide is sourced from PubChem (CID 119025816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).