cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate

C34H45N3O9 — CID 86644637

IUPACcis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cccc(OCCOC2CCCCO2)c1
InChIInChI=1S/C34H45N3O9/c1-42-33(40)27-14-8-15-28(27)36-32(39)29(16-9-18-35-34(41)46-23-24-10-3-2-4-11-24)37-31(38)25-12-7-13-26(22-25)43-20-21-45-30-17-5-6-19-44-30/h2-4,7,10-13,22,27-30H,5-6,8-9,14-21,23H2,1H3,(H,35,41)(H,36,39)(H,37,38)/t27-,28+,29+,30?/m1/s1
InChIKeyDOUUUTFYPVBMDB-VRLMGCJKSA-N
MW639.75 g/mol
LogP3.87
Rot. Bonds16

About cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 86644637) has the molecular formula C34H45N3O9 and a molecular weight of 639.75 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
PubChem CID86644637
Molecular FormulaC34H45N3O9
Molecular Weight639.75 g/mol
Exact Mass639.32
IUPAC Namecis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cccc(OCCOC2CCCCO2)c1
InChIInChI=1S/C34H45N3O9/c1-42-33(40)27-14-8-15-28(27)36-32(39)29(16-9-18-35-34(41)46-23-24-10-3-2-4-11-24)37-31(38)25-12-7-13-26(22-25)43-20-21-45-30-17-5-6-19-44-30/h2-4,7,10-13,22,27-30H,5-6,8-9,14-21,23H2,1H3,(H,35,41)(H,36,39)(H,37,38)/t27-,28+,29+,30?/m1/s1
InChIKeyDOUUUTFYPVBMDB-VRLMGCJKSA-N
XLogP3.87
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate (CID 86644637) is cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cccc(OCCOC2CCCCO2)c1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is DOUUUTFYPVBMDB-VRLMGCJKSA-N. The full InChI is InChI=1S/C34H45N3O9/c1-42-33(40)27-14-8-15-28(27)36-32(39)29(16-9-18-35-34(41)46-23-24-10-3-2-4-11-24)37-31(38)25-12-7-13-26(22-25)43-20-21-45-30-17-5-6-19-44-30/h2-4,7,10-13,22,27-30H,5-6,8-9,14-21,23H2,1H3,(H,35,41)(H,36,39)(H,37,38)/t27-,28+,29+,30?/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?
cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[(2S)-2-[[3-[2-(oxan-2-yloxy)ethoxy]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 86644637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).