ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate

C30H46N4O7 — CID 45268135

IUPACethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N4O7/c1-8-40-29(38)25(16-21(6)7)34-28(37)24(15-20(4)5)33-27(36)23(14-19(2)3)32-26(35)17-31-30(39)41-18-22-12-10-9-11-13-22/h8-13,19-21,23-25H,1,14-18H2,2-7H3,(H,31,39)(H,32,35)(H,33,36)(H,34,37)/t23-,24-,25-/m0/s1
InChIKeyYBKQKCPJYVFHAG-SDHOMARFSA-N
MW574.72 g/mol
LogP3.19
Rot. Bonds17

About ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate

ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 45268135) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID45268135
Molecular FormulaC30H46N4O7
Molecular Weight574.72 g/mol
Exact Mass574.34
IUPAC Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N4O7/c1-8-40-29(38)25(16-21(6)7)34-28(37)24(15-20(4)5)33-27(36)23(14-19(2)3)32-26(35)17-31-30(39)41-18-22-12-10-9-11-13-22/h8-13,19-21,23-25H,1,14-18H2,2-7H3,(H,31,39)(H,32,35)(H,33,36)(H,34,37)/t23-,24-,25-/m0/s1
InChIKeyYBKQKCPJYVFHAG-SDHOMARFSA-N
XLogP3.19
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate (CID 45268135) is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate is C=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is YBKQKCPJYVFHAG-SDHOMARFSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-8-40-29(38)25(16-21(6)7)34-28(37)24(15-20(4)5)33-27(36)23(14-19(2)3)32-26(35)17-31-30(39)41-18-22-12-10-9-11-13-22/h8-13,19-21,23-25H,1,14-18H2,2-7H3,(H,31,39)(H,32,35)(H,33,36)(H,34,37)/t23-,24-,25-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate?
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 574.72 g/mol, XLogP of 3.19, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 45268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).