tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate

C37H39N3O5 — CID 142457427

IUPACtert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)C[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H39N3O5/c1-37(2,3)45-36(43)39-27-19-17-26(18-20-27)23-38-34(41)22-28(21-25-11-5-4-6-12-25)40-35(42)44-24-33-31-15-9-7-13-29(31)30-14-8-10-16-32(30)33/h4-20,28,33H,21-24H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t28-/m0/s1
InChIKeyQYTANJYGNLNXNH-NDEPHWFRSA-N
MW605.74 g/mol
LogP7.19
Rot. Bonds10

About tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate (PubChem CID 142457427) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
PubChem CID142457427
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Nametert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)C[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H39N3O5/c1-37(2,3)45-36(43)39-27-19-17-26(18-20-27)23-38-34(41)22-28(21-25-11-5-4-6-12-25)40-35(42)44-24-33-31-15-9-7-13-29(31)30-14-8-10-16-32(30)33/h4-20,28,33H,21-24H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t28-/m0/s1
InChIKeyQYTANJYGNLNXNH-NDEPHWFRSA-N
XLogP7.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
CID 11297127
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 11091521
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
methyl 1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexane-1-carboxylate
CID 146347399
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate (CID 142457427) is tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)C[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate?
The InChIKey is QYTANJYGNLNXNH-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-37(2,3)45-36(43)39-27-19-17-26(18-20-27)23-38-34(41)22-28(21-25-11-5-4-6-12-25)40-35(42)44-24-33-31-15-9-7-13-29(31)30-14-8-10-16-32(30)33/h4-20,28,33H,21-24H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t28-/m0/s1.
What are the key properties of tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate has a molecular weight of 605.74 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 142457427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).