(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide

C29H37N5O5 — CID 155546913

IUPAC(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C29H37N5O5/c1-13-7-16-10-19-24-23-17(8-14(2)28(39-6)26(23)36)9-18(33(24)4)20(11-30)34(19)21(12-32-29(37)15(3)31)22(16)25(35)27(13)38-5/h7-8,15,18-21,24,35-36H,9-10,12,31H2,1-6H3,(H,32,37)/t15-,18-,19-,20-,21-,24-/m0/s1
InChIKeyKLHBPVPOFHEIDV-MFGNSOLESA-N
MW535.65 g/mol
LogP1.97
Rot. Bonds5

About (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide

(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide (PubChem CID 155546913) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide
PubChem CID155546913
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C29H37N5O5/c1-13-7-16-10-19-24-23-17(8-14(2)28(39-6)26(23)36)9-18(33(24)4)20(11-30)34(19)21(12-32-29(37)15(3)31)22(16)25(35)27(13)38-5/h7-8,15,18-21,24,35-36H,9-10,12,31H2,1-6H3,(H,32,37)/t15-,18-,19-,20-,21-,24-/m0/s1
InChIKeyKLHBPVPOFHEIDV-MFGNSOLESA-N
XLogP1.97
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-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,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide (CID 155546913) is (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide?
The InChIKey is KLHBPVPOFHEIDV-MFGNSOLESA-N. The full InChI is InChI=1S/C29H37N5O5/c1-13-7-16-10-19-24-23-17(8-14(2)28(39-6)26(23)36)9-18(33(24)4)20(11-30)34(19)21(12-32-29(37)15(3)31)22(16)25(35)27(13)38-5/h7-8,15,18-21,24,35-36H,9-10,12,31H2,1-6H3,(H,32,37)/t15-,18-,19-,20-,21-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide?
(2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide has a molecular weight of 535.65 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]propanamide is sourced from PubChem (CID 155546913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).