tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C41H45N5O7 — CID 16736959

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C41H45N5O7/c1-26(37(48)45-36(39(50)44-30-16-18-31(47)19-17-30)23-29-24-42-34-13-9-8-12-33(29)34)43-38(49)35(46-40(51)53-41(2,3)4)22-27-14-20-32(21-15-27)52-25-28-10-6-5-7-11-28/h5-21,24,26,35-36,42,47H,22-23,25H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t26-,35-,36-/m0/s1
InChIKeyFEZKANRVHLSFMO-YUIJQEDCSA-N
MW719.84 g/mol
LogP5.76
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 16736959) has the molecular formula C41H45N5O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID16736959
Molecular FormulaC41H45N5O7
Molecular Weight719.84 g/mol
Exact Mass719.33
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C41H45N5O7/c1-26(37(48)45-36(39(50)44-30-16-18-31(47)19-17-30)23-29-24-42-34-13-9-8-12-33(29)34)43-38(49)35(46-40(51)53-41(2,3)4)22-27-14-20-32(21-15-27)52-25-28-10-6-5-7-11-28/h5-21,24,26,35-36,42,47H,22-23,25H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t26-,35-,36-/m0/s1
InChIKeyFEZKANRVHLSFMO-YUIJQEDCSA-N
XLogP5.76
TPSA170.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 55.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

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CID 16160723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 16736959) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is FEZKANRVHLSFMO-YUIJQEDCSA-N. The full InChI is InChI=1S/C41H45N5O7/c1-26(37(48)45-36(39(50)44-30-16-18-31(47)19-17-30)23-29-24-42-34-13-9-8-12-33(29)34)43-38(49)35(46-40(51)53-41(2,3)4)22-27-14-20-32(21-15-27)52-25-28-10-6-5-7-11-28/h5-21,24,26,35-36,42,47H,22-23,25H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t26-,35-,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 719.84 g/mol, XLogP of 5.76, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 16736959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).