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

C29H42N4O7 — CID 73352114

IUPACmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H42N4O7/c1-18(2)15-23(27(36)31-22(11-12-24(34)39-5)16-21-13-14-30-26(21)35)32-28(37)25(19(3)4)33-29(38)40-17-20-9-7-6-8-10-20/h6-12,18-19,21-23,25H,13-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b12-11+/t21-,22+,23-,25-/m0/s1
InChIKeyCMJOQABPDRNNJZ-MSFXJGGISA-N
MW558.68 g/mol
LogP2.21
Rot. Bonds14

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

methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 73352114) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID73352114
Molecular FormulaC29H42N4O7
Molecular Weight558.68 g/mol
Exact Mass558.31
IUPAC Namemethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H42N4O7/c1-18(2)15-23(27(36)31-22(11-12-24(34)39-5)16-21-13-14-30-26(21)35)32-28(37)25(19(3)4)33-29(38)40-17-20-9-7-6-8-10-20/h6-12,18-19,21-23,25H,13-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b12-11+/t21-,22+,23-,25-/m0/s1
InChIKeyCMJOQABPDRNNJZ-MSFXJGGISA-N
XLogP2.21
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 73352114) is methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is CMJOQABPDRNNJZ-MSFXJGGISA-N. The full InChI is InChI=1S/C29H42N4O7/c1-18(2)15-23(27(36)31-22(11-12-24(34)39-5)16-21-13-14-30-26(21)35)32-28(37)25(19(3)4)33-29(38)40-17-20-9-7-6-8-10-20/h6-12,18-19,21-23,25H,13-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b12-11+/t21-,22+,23-,25-/m0/s1.
What are the key properties of methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 558.68 g/mol, XLogP of 2.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 73352114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).