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

C34H47N7O4S — CID 101039950

IUPACN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(cyclohexylmethyl)-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]2CC2CCCCC2)C(=O)c2nccs2)C1
InChIInChI=1S/C34H47N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1,3-4,9-10,15,18,25-28H,2,5-8,11-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26-,27-,28-/m0/s1
InChIKeyPHTPDNUYIUJPMG-KCHLEUMXSA-N
MW649.86 g/mol
LogP3.45
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (PubChem CID 101039950) has the molecular formula C34H47N7O4S and a molecular weight of 649.86 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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
PubChem CID101039950
Molecular FormulaC34H47N7O4S
Molecular Weight649.86 g/mol
Exact Mass649.34
IUPAC NameN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(cyclohexylmethyl)-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]2CC2CCCCC2)C(=O)c2nccs2)C1
InChIInChI=1S/C34H47N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1,3-4,9-10,15,18,25-28H,2,5-8,11-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26-,27-,28-/m0/s1
InChIKeyPHTPDNUYIUJPMG-KCHLEUMXSA-N
XLogP3.45
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.86
LogP ≤ 53.45
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (CID 101039950) is N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2S)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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]2CC2CCCCC2)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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
The InChIKey is PHTPDNUYIUJPMG-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H47N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1,3-4,9-10,15,18,25-28H,2,5-8,11-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26-,27-,28-/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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide has a molecular weight of 649.86 g/mol, XLogP of 3.45, 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-(cyclohexylmethyl)-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 101039950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).