3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

C41H46F3N5O8 — CID 69029167

IUPAC3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H45N5O6.C2HF3O2/c45-36(19-9-12-25-41-35-18-8-11-24-40-35)43-33(17-7-10-26-42-39(49)50-28-29-13-3-1-4-14-29)38(48)44-34(27-37(46)47)32-22-20-31(21-23-32)30-15-5-2-6-16-30;3-2(4,5)1(6)7/h1-6,8,11,13-16,18,20-24,33-34H,7,9-10,12,17,19,25-28H2,(H,40,41)(H,42,49)(H,43,45)(H,44,48)(H,46,47);(H,6,7)/t33-,34?;/m0./s1
InChIKeyPVMXAHWANXWNTN-GBIFBIGNSA-N
MW793.84 g/mol
LogP6.88
Rot. Bonds20

About 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69029167) has the molecular formula C41H46F3N5O8 and a molecular weight of 793.84 g/mol. Its IUPAC name is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69029167
Molecular FormulaC41H46F3N5O8
Molecular Weight793.84 g/mol
Exact Mass793.33
IUPAC Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H45N5O6.C2HF3O2/c45-36(19-9-12-25-41-35-18-8-11-24-40-35)43-33(17-7-10-26-42-39(49)50-28-29-13-3-1-4-14-29)38(48)44-34(27-37(46)47)32-22-20-31(21-23-32)30-15-5-2-6-16-30;3-2(4,5)1(6)7/h1-6,8,11,13-16,18,20-24,33-34H,7,9-10,12,17,19,25-28H2,(H,40,41)(H,42,49)(H,43,45)(H,44,48)(H,46,47);(H,6,7)/t33-,34?;/m0./s1
InChIKeyPVMXAHWANXWNTN-GBIFBIGNSA-N
XLogP6.88
TPSA196.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.84
LogP ≤ 56.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 69029167) is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PVMXAHWANXWNTN-GBIFBIGNSA-N. The full InChI is InChI=1S/C39H45N5O6.C2HF3O2/c45-36(19-9-12-25-41-35-18-8-11-24-40-35)43-33(17-7-10-26-42-39(49)50-28-29-13-3-1-4-14-29)38(48)44-34(27-37(46)47)32-22-20-31(21-23-32)30-15-5-2-6-16-30;3-2(4,5)1(6)7/h1-6,8,11,13-16,18,20-24,33-34H,7,9-10,12,17,19,25-28H2,(H,40,41)(H,42,49)(H,43,45)(H,44,48)(H,46,47);(H,6,7)/t33-,34?;/m0./s1.
What are the key properties of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 793.84 g/mol, XLogP of 6.88, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69029167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).