(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide

C36H47N9O6 — CID 166627272

IUPAC(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1Cc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H47N9O6/c1-22(2)17-27(33(37)48)40-35(50)29-19-25-20-39-43-45(25)16-6-5-14-31(46)38-21-32(47)44-15-8-13-30(44)36(51)42-28(34(49)41-29)18-24-11-7-10-23-9-3-4-12-26(23)24/h3-4,7,9-12,20,22,27-30H,5-6,8,13-19,21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)/t27-,28-,29+,30-/m0/s1
InChIKeyFEFYFAPRFKYRDB-ZXYZSCNASA-N
MW701.83 g/mol
LogP0.49
Rot. Bonds7

About (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide

(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide (PubChem CID 166627272) has the molecular formula C36H47N9O6 and a molecular weight of 701.83 g/mol. Its IUPAC name is (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide
PubChem CID166627272
Molecular FormulaC36H47N9O6
Molecular Weight701.83 g/mol
Exact Mass701.36
IUPAC Name(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1Cc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C36H47N9O6/c1-22(2)17-27(33(37)48)40-35(50)29-19-25-20-39-43-45(25)16-6-5-14-31(46)38-21-32(47)44-15-8-13-30(44)36(51)42-28(34(49)41-29)18-24-11-7-10-23-9-3-4-12-26(23)24/h3-4,7,9-12,20,22,27-30H,5-6,8,13-19,21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)/t27-,28-,29+,30-/m0/s1
InChIKeyFEFYFAPRFKYRDB-ZXYZSCNASA-N
XLogP0.49
TPSA210.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.83
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide?
The IUPAC name of (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide (CID 166627272) is (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide.
What is the SMILES notation for (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide?
The canonical SMILES for (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1Cc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.
What is the InChIKey of (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide?
The InChIKey is FEFYFAPRFKYRDB-ZXYZSCNASA-N. The full InChI is InChI=1S/C36H47N9O6/c1-22(2)17-27(33(37)48)40-35(50)29-19-25-20-39-43-45(25)16-6-5-14-31(46)38-21-32(47)44-15-8-13-30(44)36(51)42-28(34(49)41-29)18-24-11-7-10-23-9-3-4-12-26(23)24/h3-4,7,9-12,20,22,27-30H,5-6,8,13-19,21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,49)(H,42,51)/t27-,28-,29+,30-/m0/s1.
What are the key properties of (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide?
(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide has a molecular weight of 701.83 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide is sourced from PubChem (CID 166627272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).