(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide

C31H46N6O7 — CID 166633102

IUPAC(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCC#CC#CCOC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C31H46N6O7/c1-5-21(4)27-31(43)35-23(29(41)34-22(28(32)40)17-20(2)3)19-44-16-11-9-7-6-8-10-14-25(38)33-18-26(39)37-15-12-13-24(37)30(42)36-27/h20-24,27H,5,8,10,12-19H2,1-4H3,(H2,32,40)(H,33,38)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyJXLHQEMXXDYPOW-MEJRXMRQSA-N
MW614.74 g/mol
LogP-0.67
Rot. Bonds7

About (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide

(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide (PubChem CID 166633102) has the molecular formula C31H46N6O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide.

Molecular Properties

Compound Name(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide
PubChem CID166633102
Molecular FormulaC31H46N6O7
Molecular Weight614.74 g/mol
Exact Mass614.34
IUPAC Name(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCC#CC#CCOC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C31H46N6O7/c1-5-21(4)27-31(43)35-23(29(41)34-22(28(32)40)17-20(2)3)19-44-16-11-9-7-6-8-10-14-25(38)33-18-26(39)37-15-12-13-24(37)30(42)36-27/h20-24,27H,5,8,10,12-19H2,1-4H3,(H2,32,40)(H,33,38)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyJXLHQEMXXDYPOW-MEJRXMRQSA-N
XLogP-0.67
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide?
The IUPAC name of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide (CID 166633102) is (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide.
What is the SMILES notation for (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide?
The canonical SMILES for (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCC#CC#CCOC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.
What is the InChIKey of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide?
The InChIKey is JXLHQEMXXDYPOW-MEJRXMRQSA-N. The full InChI is InChI=1S/C31H46N6O7/c1-5-21(4)27-31(43)35-23(29(41)34-22(28(32)40)17-20(2)3)19-44-16-11-9-7-6-8-10-14-25(38)33-18-26(39)37-15-12-13-24(37)30(42)36-27/h20-24,27H,5,8,10,12-19H2,1-4H3,(H2,32,40)(H,33,38)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24-,27-/m0/s1.
What are the key properties of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide?
(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide has a molecular weight of 614.74 g/mol, XLogP of -0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide is sourced from PubChem (CID 166633102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).