(2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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

C29H38N4O9 — CID 50909159

About (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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

(2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 50909159) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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: (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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: 50909159
• Molecular Formula: C29H38N4O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CNC(=O)[C@@H](C)N)N1[C@H](O)[C@@H]3[C@@H](OC)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@H]1C2)N3C
• InChI: InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19+,20+,27+,29-/m1/s1
• InChIKey: QSLZNGPMBOCIAZ-NDCFNVANSA-N
• XLogP: 0.06
• TPSA: 184.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 50909159) is (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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)N1[C@H](O)[C@@H]3[C@@H](OC)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@H]1C2)N3C.

What is the InChIKey of (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 QSLZNGPMBOCIAZ-NDCFNVANSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19+,20+,27+,29-/m1/s1.

What are the key properties of (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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?

(2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 586.64 g/mol, XLogP of 0.06, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(1R,2R,10S,12R,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-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 50909159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).