(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

C27H34N4O5 — CID 118235899

IUPAC(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(C)[C@H](Cc4ccc(O)cc41)[C@@]3(O)C2)C(N)=O
InChIInChI=1S/C27H34N4O5/c1-14(2)8-20(23(28)33)29-24(34)18-9-16-12-27(36)22-10-15-4-5-17(32)11-19(15)26(27,6-7-31(22)3)13-21(16)30-25(18)35/h4-5,9,11,14,20,22,32,36H,6-8,10,12-13H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t20-,22+,26?,27-/m0/s1
InChIKeyKVIRLSUDQRCOAA-UCLFMEADSA-N
MW494.59 g/mol
LogP0.74
Rot. Bonds5

About (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 118235899) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
PubChem CID118235899
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(C)[C@H](Cc4ccc(O)cc41)[C@@]3(O)C2)C(N)=O
InChIInChI=1S/C27H34N4O5/c1-14(2)8-20(23(28)33)29-24(34)18-9-16-12-27(36)22-10-15-4-5-17(32)11-19(15)26(27,6-7-31(22)3)13-21(16)30-25(18)35/h4-5,9,11,14,20,22,32,36H,6-8,10,12-13H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t20-,22+,26?,27-/m0/s1
InChIKeyKVIRLSUDQRCOAA-UCLFMEADSA-N
XLogP0.74
TPSA148.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (CID 118235899) is (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(C)[C@H](Cc4ccc(O)cc41)[C@@]3(O)C2)C(N)=O.
What is the InChIKey of (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is KVIRLSUDQRCOAA-UCLFMEADSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-14(2)8-20(23(28)33)29-24(34)18-9-16-12-27(36)22-10-15-4-5-17(32)11-19(15)26(27,6-7-31(22)3)13-21(16)30-25(18)35/h4-5,9,11,14,20,22,32,36H,6-8,10,12-13H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t20-,22+,26?,27-/m0/s1.
What are the key properties of (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 0.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 118235899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).