N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C34H42N4O7 — CID 11227366

IUPACN-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C34H42N4O7/c1-4-5-15-36-31(40)18-28(39)27(37-34(42)32(22(2)3)38-33(41)26-8-6-7-16-35-26)20-43-19-23-9-11-24(12-10-23)25-13-14-29-30(17-25)45-21-44-29/h6-14,16-17,22,27-28,32,39H,4-5,15,18-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,32-/m0/s1
InChIKeyHYNVYNNQZORRBL-HPSLPFNASA-N
MW618.73 g/mol
LogP3.60
Rot. Bonds16

About N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 11227366) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID11227366
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C34H42N4O7/c1-4-5-15-36-31(40)18-28(39)27(37-34(42)32(22(2)3)38-33(41)26-8-6-7-16-35-26)20-43-19-23-9-11-24(12-10-23)25-13-14-29-30(17-25)45-21-44-29/h6-14,16-17,22,27-28,32,39H,4-5,15,18-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,32-/m0/s1
InChIKeyHYNVYNNQZORRBL-HPSLPFNASA-N
XLogP3.60
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 11227366) is N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is HYNVYNNQZORRBL-HPSLPFNASA-N. The full InChI is InChI=1S/C34H42N4O7/c1-4-5-15-36-31(40)18-28(39)27(37-34(42)32(22(2)3)38-33(41)26-8-6-7-16-35-26)20-43-19-23-9-11-24(12-10-23)25-13-14-29-30(17-25)45-21-44-29/h6-14,16-17,22,27-28,32,39H,4-5,15,18-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 3.60, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 11227366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).