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

C34H39Cl2N7O4S — CID 15516775

IUPACN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
InChIInChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24-,27-,28+/m0/s1
InChIKeyOYDBTBRYXPDRDL-SAAIGDAKSA-N
MW712.70 g/mol
LogP4.03
Rot. Bonds13

About N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (PubChem CID 15516775) has the molecular formula C34H39Cl2N7O4S and a molecular weight of 712.70 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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide
PubChem CID15516775
Molecular FormulaC34H39Cl2N7O4S
Molecular Weight712.70 g/mol
Exact Mass711.22
IUPAC NameN-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
InChIInChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24-,27-,28+/m0/s1
InChIKeyOYDBTBRYXPDRDL-SAAIGDAKSA-N
XLogP4.03
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.70
LogP ≤ 54.03
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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide (CID 15516775) is N-[(2S)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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]2Cc2ccc(Cl)c(Cl)c2)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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide?
The InChIKey is OYDBTBRYXPDRDL-SAAIGDAKSA-N. The full InChI is InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24-,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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide has a molecular weight of 712.70 g/mol, XLogP of 4.03, 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-[(2R)-2-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-4-(3-phenylpropyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 15516775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).