(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide

C35H45N9O7 — CID 166631964

About (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide

(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide (PubChem CID 166631964) has the molecular formula C35H45N9O7 and a molecular weight of 703.80 g/mol. Its IUPAC name is (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide.

Molecular Properties

• Compound Name: (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide
• PubChem CID: 166631964
• Molecular Formula: C35H45N9O7
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.34
• IUPAC Name: (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C35H45N9O7/c1-21(2)15-26(32(36)47)39-34(49)28-20-51-19-24-17-38-42-44(24)14-12-30(45)37-18-31(46)43-13-6-11-29(43)35(50)40-27(33(48)41-28)16-23-9-5-8-22-7-3-4-10-25(22)23/h3-5,7-10,17,21,26-29H,6,11-16,18-20H2,1-2H3,(H2,36,47)(H,37,45)(H,39,49)(H,40,50)(H,41,48)/t26-,27-,28-,29-/m0/s1
• InChIKey: VYLAEZFQQZIONY-DZUOILHNSA-N
• XLogP: -0.31
• TPSA: 219.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide?

The IUPAC name of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide (CID 166631964) is (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide.

What is the SMILES notation for (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide?

The canonical SMILES for (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.

What is the InChIKey of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide?

The InChIKey is VYLAEZFQQZIONY-DZUOILHNSA-N. The full InChI is InChI=1S/C35H45N9O7/c1-21(2)15-26(32(36)47)39-34(49)28-20-51-19-24-17-38-42-44(24)14-12-30(45)37-18-31(46)43-13-6-11-29(43)35(50)40-27(33(48)41-28)16-23-9-5-8-22-7-3-4-10-25(22)23/h3-5,7-10,17,21,26-29H,6,11-16,18-20H2,1-2H3,(H2,36,47)(H,37,45)(H,39,49)(H,40,50)(H,41,48)/t26-,27-,28-,29-/m0/s1.

What are the key properties of (16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide?

(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide has a molecular weight of 703.80 g/mol, XLogP of -0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 10 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-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide is sourced from PubChem (CID 166631964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).