(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide

C36H47N9O7 — CID 166625285

IUPAC(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H47N9O7/c1-22(2)16-27(33(37)48)40-35(50)29-21-52-20-25-18-39-43-45(25)14-6-5-12-31(46)38-19-32(47)44-15-13-30(44)36(51)41-28(34(49)42-29)17-24-10-7-9-23-8-3-4-11-26(23)24/h3-4,7-11,18,22,27-30H,5-6,12-17,19-21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,51)(H,42,49)/t27-,28-,29-,30-/m0/s1
InChIKeyAMTLIKTUPVVWCX-KRCBVYEFSA-N
MW717.83 g/mol
LogP0.08
Rot. Bonds7

About (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide

(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide (PubChem CID 166625285) has the molecular formula C36H47N9O7 and a molecular weight of 717.83 g/mol. Its IUPAC name is (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide.

Molecular Properties

Compound Name(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide
PubChem CID166625285
Molecular FormulaC36H47N9O7
Molecular Weight717.83 g/mol
Exact Mass717.36
IUPAC Name(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H47N9O7/c1-22(2)16-27(33(37)48)40-35(50)29-21-52-20-25-18-39-43-45(25)14-6-5-12-31(46)38-19-32(47)44-15-13-30(44)36(51)41-28(34(49)42-29)17-24-10-7-9-23-8-3-4-11-26(23)24/h3-4,7-11,18,22,27-30H,5-6,12-17,19-21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,51)(H,42,49)/t27-,28-,29-,30-/m0/s1
InChIKeyAMTLIKTUPVVWCX-KRCBVYEFSA-N
XLogP0.08
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.83
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide?
The IUPAC name of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide (CID 166625285) is (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide.
What is the SMILES notation for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide?
The canonical SMILES for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.
What is the InChIKey of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide?
The InChIKey is AMTLIKTUPVVWCX-KRCBVYEFSA-N. The full InChI is InChI=1S/C36H47N9O7/c1-22(2)16-27(33(37)48)40-35(50)29-21-52-20-25-18-39-43-45(25)14-6-5-12-31(46)38-19-32(47)44-15-13-30(44)36(51)41-28(34(49)42-29)17-24-10-7-9-23-8-3-4-11-26(23)24/h3-4,7-11,18,22,27-30H,5-6,12-17,19-21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,51)(H,42,49)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide?
(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide has a molecular weight of 717.83 g/mol, XLogP of 0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-(naphthalen-1-ylmethyl)-6,9,14,17-tetraoxo-21-oxa-1,7,10,15,18,25,26-heptazatricyclo[21.3.0.010,13]hexacosa-23,25-diene-19-carboxamide is sourced from PubChem (CID 166625285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).