methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate

C33H54N4O5S — CID 91345650

IUPACmethyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NC(CCSC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N4O5S/c1-21(2)25(20-22(3)28(38)35-24(18-19-43-12)31(41)42-11)37(10)30(40)27(32(4,5)6)36-29(39)26(34-9)33(7,8)23-16-14-13-15-17-23/h13-17,20-21,24-27,34H,18-19H2,1-12H3,(H,35,38)(H,36,39)/t24?,25-,26-,27-/m1/s1
InChIKeyOQVYHMKCGKFMBT-BCQPQQEMSA-N
MW618.88 g/mol
LogP3.92
Rot. Bonds15

About methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91345650) has the molecular formula C33H54N4O5S and a molecular weight of 618.88 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91345650
Molecular FormulaC33H54N4O5S
Molecular Weight618.88 g/mol
Exact Mass618.38
IUPAC Namemethyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NC(CCSC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N4O5S/c1-21(2)25(20-22(3)28(38)35-24(18-19-43-12)31(41)42-11)37(10)30(40)27(32(4,5)6)36-29(39)26(34-9)33(7,8)23-16-14-13-15-17-23/h13-17,20-21,24-27,34H,18-19H2,1-12H3,(H,35,38)(H,36,39)/t24?,25-,26-,27-/m1/s1
InChIKeyOQVYHMKCGKFMBT-BCQPQQEMSA-N
XLogP3.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.88
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

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FM zwitterion
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2-[3-Benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1H-azepin-1-YL]-1-oxopropyl-valinyl-valine-methylester
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CID 10218622
2,5-Dimethyl-4-{methyl-[3-methyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-3-methylsulfanyl-butyryl]-amino}-hex-2-enoic acid
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methyl (2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 44392816
(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfonylbutanoyl]amino]hex-2-enoic acid
CID 44392859
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylsulfanyl-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 44396554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate (CID 91345650) is methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NC(CCSC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OQVYHMKCGKFMBT-BCQPQQEMSA-N. The full InChI is InChI=1S/C33H54N4O5S/c1-21(2)25(20-22(3)28(38)35-24(18-19-43-12)31(41)42-11)37(10)30(40)27(32(4,5)6)36-29(39)26(34-9)33(7,8)23-16-14-13-15-17-23/h13-17,20-21,24-27,34H,18-19H2,1-12H3,(H,35,38)(H,36,39)/t24?,25-,26-,27-/m1/s1.
What are the key properties of methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 618.88 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91345650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).