(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide

C29H38N4O7 — CID 176975681

IUPAC(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](O)[C@@H]3C[C@@]2(C)N13
InChIInChI=1S/C29H38N4O7/c1-11-7-15-20(24(36)25(11)39-5)21-16-8-14-19(23(35)26(40-6)12(2)22(14)34)18(10-31-27(37)13(3)30)32(16)28(38)17-9-29(15,4)33(17)21/h7,13,16-18,21,28,34-36,38H,8-10,30H2,1-6H3,(H,31,37)/t13-,16?,17-,18-,21-,28-,29+/m0/s1
InChIKeyFITAGGBPQFDPNN-GHXPCPBNSA-N
MW554.64 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide

(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide (PubChem CID 176975681) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide
PubChem CID176975681
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](O)[C@@H]3C[C@@]2(C)N13
InChIInChI=1S/C29H38N4O7/c1-11-7-15-20(24(36)25(11)39-5)21-16-8-14-19(23(35)26(40-6)12(2)22(14)34)18(10-31-27(37)13(3)30)32(16)28(38)17-9-29(15,4)33(17)21/h7,13,16-18,21,28,34-36,38H,8-10,30H2,1-6H3,(H,31,37)/t13-,16?,17-,18-,21-,28-,29+/m0/s1
InChIKeyFITAGGBPQFDPNN-GHXPCPBNSA-N
XLogP1.55
TPSA160.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide with MolForge

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Related Compounds

[(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate
CID 143451094
N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]propan-2-yl]butanamide
CID 71070829
(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
[(1R,13R,15R,16R)-13-[[[(2R)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173496324
(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
(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide
CID 118012640
2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-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;2-amino-N-[(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;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-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;2-amino-N-[(8,12,19-trihydroxy-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 158477641
[(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] ethyl carbonate
CID 173496432
N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-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]quinoline-2-carboxamide
CID 58717067
[(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 89248805
[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 89243169
N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide
CID 173488010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide (CID 176975681) is (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide is COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)N)N3[C@@H](O)[C@@H]3C[C@@]2(C)N13.
What is the InChIKey of (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide?
The InChIKey is FITAGGBPQFDPNN-GHXPCPBNSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-11-7-15-20(24(36)25(11)39-5)21-16-8-14-19(23(35)26(40-6)12(2)22(14)34)18(10-31-27(37)13(3)30)32(16)28(38)17-9-29(15,4)33(17)21/h7,13,16-18,21,28,34-36,38H,8-10,30H2,1-6H3,(H,31,37)/t13-,16?,17-,18-,21-,28-,29+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide?
(2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide has a molecular weight of 554.64 g/mol, XLogP of 1.55, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(1R,10R,12S,13S,15R)-5,8,12,20-tetrahydroxy-7,19-dimethoxy-6,15,18-trimethyl-11,22-diazahexacyclo[11.8.1.02,11.04,9.015,22.016,21]docosa-4(9),5,7,16(21),17,19-hexaen-10-yl]methyl]propanamide is sourced from PubChem (CID 176975681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).