3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate

C90H121FN12O17P2Si2 — CID 163847331

About 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate

3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate (PubChem CID 163847331) has the molecular formula C90H121FN12O17P2Si2 and a molecular weight of 1780.14 g/mol. Its IUPAC name is 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
• PubChem CID: 163847331
• Molecular Formula: C90H121FN12O17P2Si2
• Molecular Weight: 1780.14 g/mol
• Exact Mass: 1778.80
• IUPAC Name: 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
• SMILES: CN(Cc1cc2ccccc2n1CCC(=O)OP(F)#P)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.C[C@@H](C(=O)NCCN)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O.C[C@@H](C(=O)NCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O
• InChI: InChI=1S/C45H60N6O8Si.C29H28FN3O4P2.C16H33N3O5Si/c1-30(41(43(56)47-23-21-40(53)54)59-60(7,8)45(2,3)4)42(55)48-25-24-46-39(52)22-26-51-32(27-31-15-9-14-20-38(31)51)28-49(5)50(6)44(57)58-29-37-35-18-12-10-16-33(35)34-17-11-13-19-36(34)37;1-31(18-21-17-20-9-3-8-14-27(20)33(21)16-15-28(34)37-39(30)38)32(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26;1-11(14(22)19-10-8-17)13(15(23)18-9-7-12(20)21)24-25(5,6)16(2,3)4/h9-20,27,30,37,41H,21-26,28-29H2,1-8H3,(H,46,52)(H,47,56)(H,48,55)(H,53,54);3-14,17,26H,15-16,18-19H2,1-2H3;11,13H,7-10,17H2,1-6H3,(H,18,23)(H,19,22)(H,20,21)/t30-,41+;;11-,13+/m1.1/s1
• InChIKey: ORHSDACHNYDOBM-PTZLHCORSA-N
• XLogP: 14.20
• TPSA: 366.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.14
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?

The IUPAC name of 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate (CID 163847331) is 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate.

What is the SMILES notation for 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?

The canonical SMILES for 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate is CN(Cc1cc2ccccc2n1CCC(=O)OP(F)#P)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.C[C@@H](C(=O)NCCN)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O.C[C@@H](C(=O)NCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?

The InChIKey is ORHSDACHNYDOBM-PTZLHCORSA-N. The full InChI is InChI=1S/C45H60N6O8Si.C29H28FN3O4P2.C16H33N3O5Si/c1-30(41(43(56)47-23-21-40(53)54)59-60(7,8)45(2,3)4)42(55)48-25-24-46-39(52)22-26-51-32(27-31-15-9-14-20-38(31)51)28-49(5)50(6)44(57)58-29-37-35-18-12-10-16-33(35)34-17-11-13-19-36(34)37;1-31(18-21-17-20-9-3-8-14-27(20)33(21)16-15-28(34)37-39(30)38)32(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26;1-11(14(22)19-10-8-17)13(15(23)18-9-7-12(20)21)24-25(5,6)16(2,3)4/h9-20,27,30,37,41H,21-26,28-29H2,1-8H3,(H,46,52)(H,47,56)(H,48,55)(H,53,54);3-14,17,26H,15-16,18-19H2,1-2H3;11,13H,7-10,17H2,1-6H3,(H,18,23)(H,19,22)(H,20,21)/t30-,41+;;11-,13+/m1.1/s1.

What are the key properties of 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?

3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate has a molecular weight of 1780.14 g/mol, XLogP of 14.20, 37 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate is sourced from PubChem (CID 163847331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).