3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

C52H62N14O12S2 — CID 161252088

IUPAC3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2OCCCN)n1)c1cccnc1.NCCCOc1ccccc1CNC(=O)Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2cccnc2)cs1
InChIInChI=1S/C27H33N7O6S.C25H29N7O6S/c1-2-39-24(36)13-20(18-8-5-11-29-14-18)32-23(35)16-30-25(37)21-17-41-27(33-21)34-26(38)31-15-19-7-3-4-9-22(19)40-12-6-10-28;26-8-4-10-38-20-7-2-1-5-17(20)13-29-24(37)32-25-31-19(15-39-25)23(36)28-14-21(33)30-18(11-22(34)35)16-6-3-9-27-12-16/h3-5,7-9,11,14,17,20H,2,6,10,12-13,15-16,28H2,1H3,(H,30,37)(H,32,35)(H2,31,33,34,38);1-3,5-7,9,12,15,18H,4,8,10-11,13-14,26H2,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37)
InChIKeyVBKAOXBSCXGNCO-UHFFFAOYSA-N
MW1139.29 g/mol
LogP3.78
Rot. Bonds29

About 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 161252088) has the molecular formula C52H62N14O12S2 and a molecular weight of 1139.29 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID161252088
Molecular FormulaC52H62N14O12S2
Molecular Weight1139.29 g/mol
Exact Mass1138.41
IUPAC Name3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2OCCCN)n1)c1cccnc1.NCCCOc1ccccc1CNC(=O)Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2cccnc2)cs1
InChIInChI=1S/C27H33N7O6S.C25H29N7O6S/c1-2-39-24(36)13-20(18-8-5-11-29-14-18)32-23(35)16-30-25(37)21-17-41-27(33-21)34-26(38)31-15-19-7-3-4-9-22(19)40-12-6-10-28;26-8-4-10-38-20-7-2-1-5-17(20)13-29-24(37)32-25-31-19(15-39-25)23(36)28-14-21(33)30-18(11-22(34)35)16-6-3-9-27-12-16/h3-5,7-9,11,14,17,20H,2,6,10,12-13,15-16,28H2,1H3,(H,30,37)(H,32,35)(H2,31,33,34,38);1-3,5-7,9,12,15,18H,4,8,10-11,13-14,26H2,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37)
InChIKeyVBKAOXBSCXGNCO-UHFFFAOYSA-N
XLogP3.78
TPSA384.32 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.29
LogP ≤ 53.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 18322885
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 70001978
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 146150565
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 174402476
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (CID 161252088) is 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2OCCCN)n1)c1cccnc1.NCCCOc1ccccc1CNC(=O)Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2cccnc2)cs1.
What is the InChIKey of 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is VBKAOXBSCXGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O6S.C25H29N7O6S/c1-2-39-24(36)13-20(18-8-5-11-29-14-18)32-23(35)16-30-25(37)21-17-41-27(33-21)34-26(38)31-15-19-7-3-4-9-22(19)40-12-6-10-28;26-8-4-10-38-20-7-2-1-5-17(20)13-29-24(37)32-25-31-19(15-39-25)23(36)28-14-21(33)30-18(11-22(34)35)16-6-3-9-27-12-16/h3-5,7-9,11,14,17,20H,2,6,10,12-13,15-16,28H2,1H3,(H,30,37)(H,32,35)(H2,31,33,34,38);1-3,5-7,9,12,15,18H,4,8,10-11,13-14,26H2,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37).
What are the key properties of 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 1139.29 g/mol, XLogP of 3.78, 29 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 161252088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).