(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide

C36H49N9O7 — CID 166626356

IUPAC(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H49N9O7/c1-22(2)16-27(32(37)48)40-34(50)29-21-52-20-25-18-39-44-45(25)15-8-7-14-30(46)38-19-31(47)43-36(3,4)35(51)42-28(33(49)41-29)17-24-12-9-11-23-10-5-6-13-26(23)24/h5-6,9-13,18,22,27-29H,7-8,14-17,19-21H2,1-4H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)(H,43,47)/t27-,28-,29-/m0/s1
InChIKeyYPYFVLOSPZHNAY-AWCRTANDSA-N
MW719.84 g/mol
LogP0.37
Rot. Bonds7

About (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide

(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide (PubChem CID 166626356) has the molecular formula C36H49N9O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide.

Molecular Properties

Compound Name(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide
PubChem CID166626356
Molecular FormulaC36H49N9O7
Molecular Weight719.84 g/mol
Exact Mass719.38
IUPAC Name(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H49N9O7/c1-22(2)16-27(32(37)48)40-34(50)29-21-52-20-25-18-39-44-45(25)15-8-7-14-30(46)38-19-31(47)43-36(3,4)35(51)42-28(33(49)41-29)17-24-12-9-11-23-10-5-6-13-26(23)24/h5-6,9-13,18,22,27-29H,7-8,14-17,19-21H2,1-4H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)(H,43,47)/t27-,28-,29-/m0/s1
InChIKeyYPYFVLOSPZHNAY-AWCRTANDSA-N
XLogP0.37
TPSA228.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide?
The IUPAC name of (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide (CID 166626356) is (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide.
What is the SMILES notation for (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide?
The canonical SMILES for (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.
What is the InChIKey of (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide?
The InChIKey is YPYFVLOSPZHNAY-AWCRTANDSA-N. The full InChI is InChI=1S/C36H49N9O7/c1-22(2)16-27(32(37)48)40-34(50)29-21-52-20-25-18-39-44-45(25)15-8-7-14-30(46)38-19-31(47)43-36(3,4)35(51)42-28(33(49)41-29)17-24-12-9-11-23-10-5-6-13-26(23)24/h5-6,9-13,18,22,27-29H,7-8,14-17,19-21H2,1-4H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)(H,43,47)/t27-,28-,29-/m0/s1.
What are the key properties of (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide?
(14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide has a molecular weight of 719.84 g/mol, XLogP of 0.37, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-11,11-dimethyl-14-(naphthalen-1-ylmethyl)-6,9,12,15-tetraoxo-19-oxa-1,7,10,13,16,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17-carboxamide is sourced from PubChem (CID 166626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).