methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate

C30H46N4O7S — CID 101056887

IUPACmethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC
InChIInChI=1S/C30H46N4O7S/c1-9-11-24(30(38)41-8)31-28(36)25(19-20(3)4)32-29(37)27(21(5)6)33-26(35)16-18-34(17-10-2)42(39,40)23-14-12-22(7)13-15-23/h9-10,12-15,20-21,24-25,27H,1-2,11,16-19H2,3-8H3,(H,31,36)(H,32,37)(H,33,35)/t24-,25+,27+/m1/s1
InChIKeyNLVSZXVQJKJTPQ-OBDYRVMHSA-N
MW606.79 g/mol
LogP2.47
Rot. Bonds18

About methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate

methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate (PubChem CID 101056887) has the molecular formula C30H46N4O7S and a molecular weight of 606.79 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
PubChem CID101056887
Molecular FormulaC30H46N4O7S
Molecular Weight606.79 g/mol
Exact Mass606.31
IUPAC Namemethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC
InChIInChI=1S/C30H46N4O7S/c1-9-11-24(30(38)41-8)31-28(36)25(19-20(3)4)32-29(37)27(21(5)6)33-26(35)16-18-34(17-10-2)42(39,40)23-14-12-22(7)13-15-23/h9-10,12-15,20-21,24-25,27H,1-2,11,16-19H2,3-8H3,(H,31,36)(H,32,37)(H,33,35)/t24-,25+,27+/m1/s1
InChIKeyNLVSZXVQJKJTPQ-OBDYRVMHSA-N
XLogP2.47
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate (CID 101056887) is methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate is C=CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The InChIKey is NLVSZXVQJKJTPQ-OBDYRVMHSA-N. The full InChI is InChI=1S/C30H46N4O7S/c1-9-11-24(30(38)41-8)31-28(36)25(19-20(3)4)32-29(37)27(21(5)6)33-26(35)16-18-34(17-10-2)42(39,40)23-14-12-22(7)13-15-23/h9-10,12-15,20-21,24-25,27H,1-2,11,16-19H2,3-8H3,(H,31,36)(H,32,37)(H,33,35)/t24-,25+,27+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 606.79 g/mol, XLogP of 2.47, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 101056887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).