N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide

C38H43N7O4S — CID 101039956

IUPACN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIInChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28-,31-,32-/m0/s1
InChIKeyRDLVGARUIUOEQM-MHDHXZMLSA-N
MW693.87 g/mol
LogP3.87
Rot. Bonds13

About N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide

N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (PubChem CID 101039956) has the molecular formula C38H43N7O4S and a molecular weight of 693.87 g/mol. Its IUPAC name is N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
PubChem CID101039956
Molecular FormulaC38H43N7O4S
Molecular Weight693.87 g/mol
Exact Mass693.31
IUPAC NameN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIInChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28-,31-,32-/m0/s1
InChIKeyRDLVGARUIUOEQM-MHDHXZMLSA-N
XLogP3.87
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.87
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (CID 101039956) is N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide is [H]/N=C(\N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1.
What is the InChIKey of N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
The InChIKey is RDLVGARUIUOEQM-MHDHXZMLSA-N. The full InChI is InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28-,31-,32-/m0/s1.
What are the key properties of N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide has a molecular weight of 693.87 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(naphthalen-2-ylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 101039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).