(2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid

C54H79N7O10Si2 — CID 175689285

About (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid

(2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid (PubChem CID 175689285) has the molecular formula C54H79N7O10Si2 and a molecular weight of 1042.44 g/mol. Its IUPAC name is (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
• PubChem CID: 175689285
• Molecular Formula: C54H79N7O10Si2
• Molecular Weight: 1042.44 g/mol
• Exact Mass: 1041.54
• IUPAC Name: (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
• SMILES: C[C@@H](C(=O)O)N(C)C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
• InChI: InChI=1S/C54H79N7O10Si2/c1-36(51(66)67)59(9)46(63)27-29-56-49(64)47(70-72(11,12)53(2,3)4)48(71-73(13,14)54(5,6)7)50(65)57-31-30-55-45(62)28-32-61-38(33-37-21-15-20-26-44(37)61)34-58(8)60(10)52(68)69-35-43-41-24-18-16-22-39(41)40-23-17-19-25-42(40)43/h15-26,33,36,43,47-48H,27-32,34-35H2,1-14H3,(H,55,62)(H,56,64)(H,57,65)(H,66,67)/t36-,47+,48-/m0/s1
• InChIKey: OXCBUKBJOIBDKS-QVAOXLNYSA-N
• XLogP: 7.71
• TPSA: 201.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.44
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid (CID 175689285) is (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid.

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

The canonical SMILES for (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.

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

The InChIKey is OXCBUKBJOIBDKS-QVAOXLNYSA-N. The full InChI is InChI=1S/C54H79N7O10Si2/c1-36(51(66)67)59(9)46(63)27-29-56-49(64)47(70-72(11,12)53(2,3)4)48(71-73(13,14)54(5,6)7)50(65)57-31-30-55-45(62)28-32-61-38(33-37-21-15-20-26-44(37)61)34-58(8)60(10)52(68)69-35-43-41-24-18-16-22-39(41)40-23-17-19-25-42(40)43/h15-26,33,36,43,47-48H,27-32,34-35H2,1-14H3,(H,55,62)(H,56,64)(H,57,65)(H,66,67)/t36-,47+,48-/m0/s1.

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

(2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid has a molecular weight of 1042.44 g/mol, XLogP of 7.71, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 175689285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).