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

About (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 58912543) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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	58912543
Molecular Formula	C29H35N5O4
Molecular Weight	517.63 g/mol
Exact Mass	517.27
IUPAC Name	(2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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
SMILES	CC1=C(C)C(=O)C2=C(CC3[C@H]4c5c(cc(C)c(C)c5O)C[C@H](C(C#N)N3[C@H]2CNC(=O)[C@H](C)N)N4C)C1=O
InChI	InChI=1S/C29H35N5O4/c1-12-7-17-8-19-21(10-30)34-20(25(33(19)6)23(17)27(36)13(12)2)9-18-24(22(34)11-32-29(38)16(5)31)28(37)15(4)14(3)26(18)35/h7,16,19-22,25,36H,8-9,11,31H2,1-6H3,(H,32,38)/t16-,19+,20?,21?,22-,25-/m0/s1
InChIKey	UFVXNIYCROKMSV-OPCQLNPNSA-N
XLogP	1.50
TPSA	139.76 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 58912543) is (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 CC1=C(C)C(=O)C2=C(CC3[C@H]4c5c(cc(C)c(C)c5O)C[C@H](C(C#N)N3[C@H]2CNC(=O)[C@H](C)N)N4C)C1=O.

What is the InChIKey of (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 UFVXNIYCROKMSV-OPCQLNPNSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-12-7-17-8-19-21(10-30)34-20(25(33(19)6)23(17)27(36)13(12)2)9-18-24(22(34)11-32-29(38)16(5)31)28(37)15(4)14(3)26(18)35/h7,16,19-22,25,36H,8-9,11,31H2,1-6H3,(H,32,38)/t16-,19+,20?,21?,22-,25-/m0/s1.

What are the key properties of (2S)-2-amino-N-[[(1R,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 517.63 g/mol, XLogP of 1.50, 3 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,10R,13R)-12-cyano-19-hydroxy-6,7,17,18,21-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 58912543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).