(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid

C32H42N4O8 — CID 177467226

IUPAC(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C32H42N4O8/c1-31(2,3)43-28(39)34-27(35-29(40)44-32(4,5)6)36(25(26(37)38)17-11-12-18-33)30(41)42-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19,33H2,1-6H3,(H,37,38)(H,34,35,39,40)/t25-/m0/s1
InChIKeyRWKBGLOMHPAFHX-VWLOTQADSA-N
MW610.71 g/mol
LogP5.64
Rot. Bonds8

About (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid

(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid (PubChem CID 177467226) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
PubChem CID177467226
Molecular FormulaC32H42N4O8
Molecular Weight610.71 g/mol
Exact Mass610.30
IUPAC Name(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C32H42N4O8/c1-31(2,3)43-28(39)34-27(35-29(40)44-32(4,5)6)36(25(26(37)38)17-11-12-18-33)30(41)42-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19,33H2,1-6H3,(H,37,38)(H,34,35,39,40)/t25-/m0/s1
InChIKeyRWKBGLOMHPAFHX-VWLOTQADSA-N
XLogP5.64
TPSA169.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid (CID 177467226) is (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid?
The InChIKey is RWKBGLOMHPAFHX-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-31(2,3)43-28(39)34-27(35-29(40)44-32(4,5)6)36(25(26(37)38)17-11-12-18-33)30(41)42-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19,33H2,1-6H3,(H,37,38)(H,34,35,39,40)/t25-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid?
(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid has a molecular weight of 610.71 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 177467226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).