bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)

C74H80F6N10O16 — CID 158469608

About bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)

bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid) (PubChem CID 158469608) has the molecular formula C74H80F6N10O16 and a molecular weight of 1479.50 g/mol. Its IUPAC name is bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158469608
• Molecular Formula: C74H80F6N10O16
• Molecular Weight: 1479.50 g/mol
• Exact Mass: 1478.57
• IUPAC Name: bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21
• InChI: InChI=1S/2C35H39N5O6.2C2HF3O2/c2*41-31(20-24-10-5-2-6-11-24)38-28-15-13-27-14-16-30(40(27)35(28)46)34(45)39-29(19-25-12-7-17-36-22-25)33(44)37-26(21-32(42)43)18-23-8-3-1-4-9-23;2*3-2(4,5)1(6)7/h2*1-12,17,22,26-30H,13-16,18-21H2,(H,37,44)(H,38,41)(H,39,45)(H,42,43);2*(H,6,7)/t2*26-,27-,28?,29-,30-;;/m00../s1
• InChIKey: MRXYZMJAJFWMNF-GEXDSPQGSA-N
• XLogP: 5.65
• TPSA: 390.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1479.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid) (CID 158469608) is bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21.

What is the InChIKey of bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MRXYZMJAJFWMNF-GEXDSPQGSA-N. The full InChI is InChI=1S/2C35H39N5O6.2C2HF3O2/c2*41-31(20-24-10-5-2-6-11-24)38-28-15-13-27-14-16-30(40(27)35(28)46)34(45)39-29(19-25-12-7-17-36-22-25)33(44)37-26(21-32(42)43)18-23-8-3-1-4-9-23;2*3-2(4,5)1(6)7/h2*1-12,17,22,26-30H,13-16,18-21H2,(H,37,44)(H,38,41)(H,39,45)(H,42,43);2*(H,6,7)/t2*26-,27-,28?,29-,30-;;/m00../s1.

What are the key properties of bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)?

bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1479.50 g/mol, XLogP of 5.65, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158469608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).