ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C30H44N4O7 — CID 72963936

IUPACethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)
InChIKeyWDMSWWUPIMEGNZ-UHFFFAOYSA-N
MW572.70 g/mol
LogP2.60
Rot. Bonds15

About ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 72963936) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID72963936
Molecular FormulaC30H44N4O7
Molecular Weight572.70 g/mol
Exact Mass572.32
IUPAC Nameethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)
InChIKeyWDMSWWUPIMEGNZ-UHFFFAOYSA-N
XLogP2.60
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 52.60
H-Bond Donors ≤ 54
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 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 72963936) is ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is WDMSWWUPIMEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39).
What are the key properties of ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 572.70 g/mol, XLogP of 2.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 72963936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).