(3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

C68H86F6N14O14 — CID 160666702

About (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

(3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160666702) has the molecular formula C68H86F6N14O14 and a molecular weight of 1437.51 g/mol. Its IUPAC name is (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160666702
• Molecular Formula: C68H86F6N14O14
• Molecular Weight: 1437.51 g/mol
• Exact Mass: 1436.64
• IUPAC Name: (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21)C(=O)NCCCc1ccccc1.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H41N7O6.C32H43N7O4.2C2HF3O2/c33-32(34)35-17-7-12-23(28(41)38-25(31(44)45)18-20-8-3-1-4-9-20)37-29(42)26-16-14-22-13-15-24(30(43)39(22)26)36-27(40)19-21-10-5-2-6-11-21;33-32(34)36-20-8-14-25(29(41)35-19-7-13-22-9-3-1-4-10-22)38-30(42)27-18-16-24-15-17-26(31(43)39(24)27)37-28(40)21-23-11-5-2-6-12-23;2*3-2(4,5)1(6)7/h1-6,8-11,22-26H,7,12-19H2,(H,36,40)(H,37,42)(H,38,41)(H,44,45)(H4,33,34,35);1-6,9-12,24-27H,7-8,13-21H2,(H,35,41)(H,37,40)(H,38,42)(H4,33,34,36);2*(H,6,7)/t22-,23-,24?,25-,26-;24-,25-,26?,27-;;/m00../s1
• InChIKey: PMJDTMOGTQHTHO-VDSZXMDJSA-N
• XLogP: 2.64
• TPSA: 455.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 160666702) is (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21)C(=O)NCCCc1ccccc1.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC(NC(=O)Cc3ccccc3)C(=O)N21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PMJDTMOGTQHTHO-VDSZXMDJSA-N. The full InChI is InChI=1S/C32H41N7O6.C32H43N7O4.2C2HF3O2/c33-32(34)35-17-7-12-23(28(41)38-25(31(44)45)18-20-8-3-1-4-9-20)37-29(42)26-16-14-22-13-15-24(30(43)39(22)26)36-27(40)19-21-10-5-2-6-11-21;33-32(34)36-20-8-14-25(29(41)35-19-7-13-22-9-3-1-4-10-22)38-30(42)27-18-16-24-15-17-26(31(43)39(24)27)37-28(40)21-23-11-5-2-6-12-23;2*3-2(4,5)1(6)7/h1-6,8-11,22-26H,7,12-19H2,(H,36,40)(H,37,42)(H,38,41)(H,44,45)(H4,33,34,35);1-6,9-12,24-27H,7-8,13-21H2,(H,35,41)(H,37,40)(H,38,42)(H4,33,34,36);2*(H,6,7)/t22-,23-,24?,25-,26-;24-,25-,26?,27-;;/m00../s1.

What are the key properties of (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

(3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1437.51 g/mol, XLogP of 2.64, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160666702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).