ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate

C32H43N3O7S — CID 6478237

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O7S/c1-5-41-29(36)17-16-26(18-19-43(4)40)33-30(37)28(21-24-12-8-6-9-13-24)34-31(38)27(20-23(2)3)35-32(39)42-22-25-14-10-7-11-15-25/h6-17,23,26-28H,5,18-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)/b17-16+/t26-,27+,28+,43?/m1/s1
InChIKeyJDCHGQUKKCTXCF-AUGMUSJJSA-N
MW613.78 g/mol
LogP3.43
Rot. Bonds17

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate (PubChem CID 6478237) has the molecular formula C32H43N3O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate
PubChem CID6478237
Molecular FormulaC32H43N3O7S
Molecular Weight613.78 g/mol
Exact Mass613.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O7S/c1-5-41-29(36)17-16-26(18-19-43(4)40)33-30(37)28(21-24-12-8-6-9-13-24)34-31(38)27(20-23(2)3)35-32(39)42-22-25-14-10-7-11-15-25/h6-17,23,26-28H,5,18-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)/b17-16+/t26-,27+,28+,43?/m1/s1
InChIKeyJDCHGQUKKCTXCF-AUGMUSJJSA-N
XLogP3.43
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate (CID 6478237) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate is CCOC(=O)/C=C/[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate?
The InChIKey is JDCHGQUKKCTXCF-AUGMUSJJSA-N. The full InChI is InChI=1S/C32H43N3O7S/c1-5-41-29(36)17-16-26(18-19-43(4)40)33-30(37)28(21-24-12-8-6-9-13-24)34-31(38)27(20-23(2)3)35-32(39)42-22-25-14-10-7-11-15-25/h6-17,23,26-28H,5,18-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)/b17-16+/t26-,27+,28+,43?/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate has a molecular weight of 613.78 g/mol, XLogP of 3.43, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate is sourced from PubChem (CID 6478237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).