prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate

C30H43N7O9S — CID 170899798

IUPACprop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C30H43N7O9S/c1-7-17-45-26(40)23(9-8-14-32-27(31)35-47(43,44)22-12-10-20(2)11-13-22)37(16-15-33-29(42)46-30(4,5)6)24(38)19-36-18-21(3)25(39)34-28(36)41/h7,10-13,18,23H,1,8-9,14-17,19H2,2-6H3,(H,33,42)(H3,31,32,35)(H,34,39,41)/t23-/m0/s1
InChIKeyXBBQFIWDZXTKHN-QHCPKHFHSA-N
MW677.78 g/mol
LogP0.68
Rot. Bonds15

About prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate

prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate (PubChem CID 170899798) has the molecular formula C30H43N7O9S and a molecular weight of 677.78 g/mol. Its IUPAC name is prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
PubChem CID170899798
Molecular FormulaC30H43N7O9S
Molecular Weight677.78 g/mol
Exact Mass677.28
IUPAC Nameprop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C30H43N7O9S/c1-7-17-45-26(40)23(9-8-14-32-27(31)35-47(43,44)22-12-10-20(2)11-13-22)37(16-15-33-29(42)46-30(4,5)6)24(38)19-36-18-21(3)25(39)34-28(36)41/h7,10-13,18,23H,1,8-9,14-17,19H2,2-6H3,(H,33,42)(H3,31,32,35)(H,34,39,41)/t23-/m0/s1
InChIKeyXBBQFIWDZXTKHN-QHCPKHFHSA-N
XLogP0.68
TPSA224.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The IUPAC name of prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate (CID 170899798) is prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate.
What is the SMILES notation for prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The canonical SMILES for prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate is C=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)N(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The InChIKey is XBBQFIWDZXTKHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H43N7O9S/c1-7-17-45-26(40)23(9-8-14-32-27(31)35-47(43,44)22-12-10-20(2)11-13-22)37(16-15-33-29(42)46-30(4,5)6)24(38)19-36-18-21(3)25(39)34-28(36)41/h7,10-13,18,23H,1,8-9,14-17,19H2,2-6H3,(H,33,42)(H3,31,32,35)(H,34,39,41)/t23-/m0/s1.
What are the key properties of prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate has a molecular weight of 677.78 g/mol, XLogP of 0.68, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate is sourced from PubChem (CID 170899798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).