methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate

C43H42N4O5S — CID 59902462

IUPACmethyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate
SMILESCCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)C(Cc2cccnc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C43H42N4O5S/c1-4-30-13-9-11-27(2)39(30)41(53)46-38(42(49)51-3)23-28-18-20-31(21-19-28)45-40(48)37(24-29-12-10-22-44-25-29)47-43(50)52-26-36-34-16-7-5-14-32(34)33-15-6-8-17-35(33)36/h5-22,25,36-38H,4,23-24,26H2,1-3H3,(H,45,48)(H,46,53)(H,47,50)/t37?,38-/m0/s1
InChIKeyKYVTYVNXXMOPDQ-OALPUDEUSA-N
MW726.90 g/mol
LogP7.09
Rot. Bonds13

About methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate

methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate (PubChem CID 59902462) has the molecular formula C43H42N4O5S and a molecular weight of 726.90 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate
PubChem CID59902462
Molecular FormulaC43H42N4O5S
Molecular Weight726.90 g/mol
Exact Mass726.29
IUPAC Namemethyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate
SMILESCCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)C(Cc2cccnc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C43H42N4O5S/c1-4-30-13-9-11-27(2)39(30)41(53)46-38(42(49)51-3)23-28-18-20-31(21-19-28)45-40(48)37(24-29-12-10-22-44-25-29)47-43(50)52-26-36-34-16-7-5-14-32(34)33-15-6-8-17-35(33)36/h5-22,25,36-38H,4,23-24,26H2,1-3H3,(H,45,48)(H,46,53)(H,47,50)/t37?,38-/m0/s1
InChIKeyKYVTYVNXXMOPDQ-OALPUDEUSA-N
XLogP7.09
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354
(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
CID 68762691
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 71141146
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
CID 170114085
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate (CID 59902462) is methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate is CCc1cccc(C)c1C(=S)N[C@@H](Cc1ccc(NC(=O)C(Cc2cccnc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate?
The InChIKey is KYVTYVNXXMOPDQ-OALPUDEUSA-N. The full InChI is InChI=1S/C43H42N4O5S/c1-4-30-13-9-11-27(2)39(30)41(53)46-38(42(49)51-3)23-28-18-20-31(21-19-28)45-40(48)37(24-29-12-10-22-44-25-29)47-43(50)52-26-36-34-16-7-5-14-32(34)33-15-6-8-17-35(33)36/h5-22,25,36-38H,4,23-24,26H2,1-3H3,(H,45,48)(H,46,53)(H,47,50)/t37?,38-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate?
methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate has a molecular weight of 726.90 g/mol, XLogP of 7.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 59902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).