2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide

C27H35N5O6S — CID 67138771

IUPAC2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C27H35N5O6S/c1-3-4-8-15-28-26(35)23(30-27(36)24(29-19(2)33)16-20-9-6-5-7-10-20)17-21-11-13-22(14-12-21)32-18-25(34)31-39(32,37)38/h5-7,9-14,23-24H,3-4,8,15-18H2,1-2H3,(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t23-,24?/m0/s1
InChIKeyANVZARQTDKNNEY-UXMRNZNESA-N
MW557.67 g/mol
LogP0.95
Rot. Bonds13

About 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide

2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide (PubChem CID 67138771) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide
PubChem CID67138771
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Name2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C27H35N5O6S/c1-3-4-8-15-28-26(35)23(30-27(36)24(29-19(2)33)16-20-9-6-5-7-10-20)17-21-11-13-22(14-12-21)32-18-25(34)31-39(32,37)38/h5-7,9-14,23-24H,3-4,8,15-18H2,1-2H3,(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t23-,24?/m0/s1
InChIKeyANVZARQTDKNNEY-UXMRNZNESA-N
XLogP0.95
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 58746830
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid
CID 67138337
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
CID 58746527
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate
CID 163925120
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
CID 10938684

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide (CID 67138771) is 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide is CCCCCNC(=O)[C@H](Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is ANVZARQTDKNNEY-UXMRNZNESA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-3-4-8-15-28-26(35)23(30-27(36)24(29-19(2)33)16-20-9-6-5-7-10-20)17-21-11-13-22(14-12-21)32-18-25(34)31-39(32,37)38/h5-7,9-14,23-24H,3-4,8,15-18H2,1-2H3,(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t23-,24?/m0/s1.
What are the key properties of 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 557.67 g/mol, XLogP of 0.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 67138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).