tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C43H50N4O7 — CID 132568317

IUPACtert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2c1Oc1c(NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cccc1C2(C)C
InChIInChI=1S/C43H50N4O7/c1-41(2,3)53-39(50)46-33(25-27-17-11-9-12-18-27)37(48)44-31-23-15-21-29-35(31)52-36-30(43(29,7)8)22-16-24-32(36)45-38(49)34(26-28-19-13-10-14-20-28)47-40(51)54-42(4,5)6/h9-24,33-34H,25-26H2,1-8H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)/t33-,34-/m0/s1
InChIKeyDJVGYMFBYPVNFA-HEVIKAOCSA-N
MW734.89 g/mol
LogP8.27
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 132568317) has the molecular formula C43H50N4O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID132568317
Molecular FormulaC43H50N4O7
Molecular Weight734.89 g/mol
Exact Mass734.37
IUPAC Nametert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2c1Oc1c(NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cccc1C2(C)C
InChIInChI=1S/C43H50N4O7/c1-41(2,3)53-39(50)46-33(25-27-17-11-9-12-18-27)37(48)44-31-23-15-21-29-35(31)52-36-30(43(29,7)8)22-16-24-32(36)45-38(49)34(26-28-19-13-10-14-20-28)47-40(51)54-42(4,5)6/h9-24,33-34H,25-26H2,1-8H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)/t33-,34-/m0/s1
InChIKeyDJVGYMFBYPVNFA-HEVIKAOCSA-N
XLogP8.27
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 132568317) is tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2c1Oc1c(NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cccc1C2(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DJVGYMFBYPVNFA-HEVIKAOCSA-N. The full InChI is InChI=1S/C43H50N4O7/c1-41(2,3)53-39(50)46-33(25-27-17-11-9-12-18-27)37(48)44-31-23-15-21-29-35(31)52-36-30(43(29,7)8)22-16-24-32(36)45-38(49)34(26-28-19-13-10-14-20-28)47-40(51)54-42(4,5)6/h9-24,33-34H,25-26H2,1-8H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)/t33-,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 734.89 g/mol, XLogP of 8.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[9,9-dimethyl-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]xanthen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 132568317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).