(2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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

C29H38N4O5 — CID 173466447

IUPAC(2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C)[C@@H](C2)N1C
InChIInChI=1S/C29H38N4O5/c1-12-8-17-9-19-16(5)33-20(24(32(19)6)22(17)27(36)28(12)38-7)10-18-23(21(33)11-31-29(37)15(4)30)26(35)14(3)13(2)25(18)34/h8,15-16,19-21,24,36H,9-11,30H2,1-7H3,(H,31,37)/t15-,16-,19+,20-,21-,24-/m0/s1
InChIKeyPUVZWRYGVXFLEI-FPSRQGRCSA-N
MW522.65 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 173466447) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 CID173466447
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name(2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C)[C@@H](C2)N1C
InChIInChI=1S/C29H38N4O5/c1-12-8-17-9-19-16(5)33-20(24(32(19)6)22(17)27(36)28(12)38-7)10-18-23(21(33)11-31-29(37)15(4)30)26(35)14(3)13(2)25(18)34/h8,15-16,19-21,24,36H,9-11,30H2,1-7H3,(H,31,37)/t15-,16-,19+,20-,21-,24-/m0/s1
InChIKeyPUVZWRYGVXFLEI-FPSRQGRCSA-N
XLogP1.70
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 173466447) is (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C)[C@@H](C2)N1C.
What is the InChIKey of (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 PUVZWRYGVXFLEI-FPSRQGRCSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-12-8-17-9-19-16(5)33-20(24(32(19)6)22(17)27(36)28(12)38-7)10-18-23(21(33)11-31-29(37)15(4)30)26(35)14(3)13(2)25(18)34/h8,15-16,19-21,24,36H,9-11,30H2,1-7H3,(H,31,37)/t15-,16-,19+,20-,21-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 522.65 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(1R,2S,10R,12S,13R)-19-hydroxy-18-methoxy-6,7,12,17,21-pentamethyl-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 173466447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).