tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate

C48H70N8O10P2S — CID 159191102

About tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate

tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate (PubChem CID 159191102) has the molecular formula C48H70N8O10P2S and a molecular weight of 1013.15 g/mol. Its IUPAC name is tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate
• PubChem CID: 159191102
• Molecular Formula: C48H70N8O10P2S
• Molecular Weight: 1013.15 g/mol
• Exact Mass: 1012.44
• IUPAC Name: tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate
• SMILES: C/C(N)=N\CCCC(NC(=O)C1CC2CCCCC2N1C(=O)C1Cc2ccccc2CN1C(=O)C(COP)NC(=O)C(CC(=O)CNC(=O)C1C[C@H](OP)CN1)Cc1cccs1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H70N8O10P2S/c1-28(49)50-17-9-15-36(47(63)65-48(2,3)4)53-44(60)40-22-30-12-7-8-16-39(30)56(40)46(62)41-21-29-11-5-6-13-31(29)26-55(41)45(61)38(27-64-67)54-42(58)32(20-35-14-10-18-69-35)19-33(57)24-52-43(59)37-23-34(66-68)25-51-37/h5-6,10-11,13-14,18,30,32,34,36-41,51H,7-9,12,15-17,19-27,67-68H2,1-4H3,(H2,49,50)(H,52,59)(H,53,60)(H,54,58)/t30?,32?,34-,36?,37?,38?,39?,40?,41?/m0/s1
• InChIKey: VNYGJECROMEUKC-JHZYZAIASA-N
• XLogP: 2.91
• TPSA: 240.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.15
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate?

The IUPAC name of tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate (CID 159191102) is tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate.

What is the SMILES notation for tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate?

The canonical SMILES for tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate is C/C(N)=N\CCCC(NC(=O)C1CC2CCCCC2N1C(=O)C1Cc2ccccc2CN1C(=O)C(COP)NC(=O)C(CC(=O)CNC(=O)C1C[C@H](OP)CN1)Cc1cccs1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate?

The InChIKey is VNYGJECROMEUKC-JHZYZAIASA-N. The full InChI is InChI=1S/C48H70N8O10P2S/c1-28(49)50-17-9-15-36(47(63)65-48(2,3)4)53-44(60)40-22-30-12-7-8-16-39(30)56(40)46(62)41-21-29-11-5-6-13-31(29)26-55(41)45(61)38(27-64-67)54-42(58)32(20-35-14-10-18-69-35)19-33(57)24-52-43(59)37-23-34(66-68)25-51-37/h5-6,10-11,13-14,18,30,32,34,36-41,51H,7-9,12,15-17,19-27,67-68H2,1-4H3,(H2,49,50)(H,52,59)(H,53,60)(H,54,58)/t30?,32?,34-,36?,37?,38?,39?,40?,41?/m0/s1.

What are the key properties of tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate?

tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate has a molecular weight of 1013.15 g/mol, XLogP of 2.91, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(1-aminoethylideneamino)-2-[[1-[2-[2-[[4-oxo-5-[[(4S)-4-phosphanyloxypyrrolidine-2-carbonyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-3-phosphanyloxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 159191102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).