[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

C52H42N4O7 — CID 54393934

IUPAC[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H42N4O7/c57-49(47(25-31-27-53-45-23-11-9-13-33(31)45)55-51(59)61-29-43-39-19-5-1-15-35(39)36-16-2-6-20-40(36)43)63-50(58)48(26-32-28-54-46-24-12-10-14-34(32)46)56-52(60)62-30-44-41-21-7-3-17-37(41)38-18-4-8-22-42(38)44/h1-24,27-28,43-44,47-48,53-54H,25-26,29-30H2,(H,55,59)(H,56,60)/t47-,48-/m0/s1
InChIKeyVIPHEKMBBFBCNP-CRKOEVGVSA-N
MW834.93 g/mol
LogP9.32
Rot. Bonds12

About [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 54393934) has the molecular formula C52H42N4O7 and a molecular weight of 834.93 g/mol. Its IUPAC name is [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID54393934
Molecular FormulaC52H42N4O7
Molecular Weight834.93 g/mol
Exact Mass834.31
IUPAC Name[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H42N4O7/c57-49(47(25-31-27-53-45-23-11-9-13-33(31)45)55-51(59)61-29-43-39-19-5-1-15-35(39)36-16-2-6-20-40(36)43)63-50(58)48(26-32-28-54-46-24-12-10-14-34(32)46)56-52(60)62-30-44-41-21-7-3-17-37(41)38-18-4-8-22-42(38)44/h1-24,27-28,43-44,47-48,53-54H,25-26,29-30H2,(H,55,59)(H,56,60)/t47-,48-/m0/s1
InChIKeyVIPHEKMBBFBCNP-CRKOEVGVSA-N
XLogP9.32
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tryptophan
CID 100107
Trp-Trp-Trp
CID 44398561
Fmoc-Trp-D-Phe-ol
CID 42632248
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630938
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703043
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703200
Chaiyaphumine A
CID 86302630
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
CID 11158003
Fmoc-Trp-Phe-ol
CID 42632247
Fmoc-L-tryptophan
CID 978343
(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
CID 9849766
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 54393934) is [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is VIPHEKMBBFBCNP-CRKOEVGVSA-N. The full InChI is InChI=1S/C52H42N4O7/c57-49(47(25-31-27-53-45-23-11-9-13-33(31)45)55-51(59)61-29-43-39-19-5-1-15-35(39)36-16-2-6-20-40(36)43)63-50(58)48(26-32-28-54-46-24-12-10-14-34(32)46)56-52(60)62-30-44-41-21-7-3-17-37(41)38-18-4-8-22-42(38)44/h1-24,27-28,43-44,47-48,53-54H,25-26,29-30H2,(H,55,59)(H,56,60)/t47-,48-/m0/s1.
What are the key properties of [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 834.93 g/mol, XLogP of 9.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 54393934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).