ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

C33H52N4O7 — CID 45269865

IUPACethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]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)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C33H52N4O7/c1-8-43-32(41)28(20-24(6)7)37-31(40)27(19-23(4)5)36-30(39)26(18-22(2)3)35-29(38)16-12-13-17-34-33(42)44-21-25-14-10-9-11-15-25/h8-11,14-15,22-24,26-28H,1,12-13,16-21H2,2-7H3,(H,34,42)(H,35,38)(H,36,39)(H,37,40)/t26-,27-,28-/m0/s1
InChIKeyJZOGASLQTBAGFW-KCHLEUMXSA-N
MW616.80 g/mol
LogP4.36
Rot. Bonds20

About ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 45269865) has the molecular formula C33H52N4O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID45269865
Molecular FormulaC33H52N4O7
Molecular Weight616.80 g/mol
Exact Mass616.38
IUPAC Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]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)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C33H52N4O7/c1-8-43-32(41)28(20-24(6)7)37-31(40)27(19-23(4)5)36-30(39)26(18-22(2)3)35-29(38)16-12-13-17-34-33(42)44-21-25-14-10-9-11-15-25/h8-11,14-15,22-24,26-28H,1,12-13,16-21H2,2-7H3,(H,34,42)(H,35,38)(H,36,39)(H,37,40)/t26-,27-,28-/m0/s1
InChIKeyJZOGASLQTBAGFW-KCHLEUMXSA-N
XLogP4.36
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (CID 45269865) is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]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)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is JZOGASLQTBAGFW-KCHLEUMXSA-N. The full InChI is InChI=1S/C33H52N4O7/c1-8-43-32(41)28(20-24(6)7)37-31(40)27(19-23(4)5)36-30(39)26(18-22(2)3)35-29(38)16-12-13-17-34-33(42)44-21-25-14-10-9-11-15-25/h8-11,14-15,22-24,26-28H,1,12-13,16-21H2,2-7H3,(H,34,42)(H,35,38)(H,36,39)(H,37,40)/t26-,27-,28-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 616.80 g/mol, XLogP of 4.36, 20 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-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 45269865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).