benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

C40H47N3O5 — CID 158370703

IUPACbenzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILESC[C@H](CCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)COC(C)(C)C
InChIInChI=1S/C40H47N3O5/c1-30(28-48-39(2,3)4)25-26-41-37(45)35(42-38(46)47-29-31-17-9-5-10-18-31)27-36(44)43-40(32-19-11-6-12-20-32,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,30,35H,25-29H2,1-4H3,(H,41,45)(H,42,46)(H,43,44)/t30-,35?/m1/s1
InChIKeyAMKIIBUOUJNNPO-OSRRZMJMSA-N
MW649.83 g/mol
LogP6.74
Rot. Bonds15

About benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (PubChem CID 158370703) has the molecular formula C40H47N3O5 and a molecular weight of 649.83 g/mol. Its IUPAC name is benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
PubChem CID158370703
Molecular FormulaC40H47N3O5
Molecular Weight649.83 g/mol
Exact Mass649.35
IUPAC Namebenzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILESC[C@H](CCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)COC(C)(C)C
InChIInChI=1S/C40H47N3O5/c1-30(28-48-39(2,3)4)25-26-41-37(45)35(42-38(46)47-29-31-17-9-5-10-18-31)27-36(44)43-40(32-19-11-6-12-20-32,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,30,35H,25-29H2,1-4H3,(H,41,45)(H,42,46)(H,43,44)/t30-,35?/m1/s1
InChIKeyAMKIIBUOUJNNPO-OSRRZMJMSA-N
XLogP6.74
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
CID 14630980
tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727812
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
benzyl N-[(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butyl]carbamate
CID 70035125
benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 20759870
tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
CID 159786364
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 67105596
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (CID 158370703) is benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is C[C@H](CCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)COC(C)(C)C.
What is the InChIKey of benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The InChIKey is AMKIIBUOUJNNPO-OSRRZMJMSA-N. The full InChI is InChI=1S/C40H47N3O5/c1-30(28-48-39(2,3)4)25-26-41-37(45)35(42-38(46)47-29-31-17-9-5-10-18-31)27-36(44)43-40(32-19-11-6-12-20-32,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24,30,35H,25-29H2,1-4H3,(H,41,45)(H,42,46)(H,43,44)/t30-,35?/m1/s1.
What are the key properties of benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate has a molecular weight of 649.83 g/mol, XLogP of 6.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is sourced from PubChem (CID 158370703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).