benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate

C33H50N4O7 — CID 10008941

IUPACbenzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate
SMILESCC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](C)C(=O)O1)C(C)C
InChIInChI=1S/C33H50N4O7/c1-21(2)29(31(40)36-27(19-24-12-7-5-8-13-24)28-18-22(3)32(41)44-28)37-30(39)26(35-23(4)38)16-11-17-34-33(42)43-20-25-14-9-6-10-15-25/h6,9-10,14-15,21-22,24,26-29H,5,7-8,11-13,16-20H2,1-4H3,(H,34,42)(H,35,38)(H,36,40)(H,37,39)/t22-,26+,27+,28+,29+/m1/s1
InChIKeyGAEXRKOPSHVKIG-OZPZFEBSSA-N
MW614.78 g/mol
LogP3.75
Rot. Bonds15

About benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate (PubChem CID 10008941) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate
PubChem CID10008941
Molecular FormulaC33H50N4O7
Molecular Weight614.78 g/mol
Exact Mass614.37
IUPAC Namebenzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate
SMILESCC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](C)C(=O)O1)C(C)C
InChIInChI=1S/C33H50N4O7/c1-21(2)29(31(40)36-27(19-24-12-7-5-8-13-24)28-18-22(3)32(41)44-28)37-30(39)26(35-23(4)38)16-11-17-34-33(42)43-20-25-14-9-6-10-15-25/h6,9-10,14-15,21-22,24,26-29H,5,7-8,11-13,16-20H2,1-4H3,(H,34,42)(H,35,38)(H,36,40)(H,37,39)/t22-,26+,27+,28+,29+/m1/s1
InChIKeyGAEXRKOPSHVKIG-OZPZFEBSSA-N
XLogP3.75
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate (CID 10008941) is benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate is CC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](C)C(=O)O1)C(C)C.
What is the InChIKey of benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate?
The InChIKey is GAEXRKOPSHVKIG-OZPZFEBSSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-21(2)29(31(40)36-27(19-24-12-7-5-8-13-24)28-18-22(3)32(41)44-28)37-30(39)26(35-23(4)38)16-11-17-34-33(42)43-20-25-14-9-6-10-15-25/h6,9-10,14-15,21-22,24,26-29H,5,7-8,11-13,16-20H2,1-4H3,(H,34,42)(H,35,38)(H,36,40)(H,37,39)/t22-,26+,27+,28+,29+/m1/s1.
What are the key properties of benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 614.78 g/mol, XLogP of 3.75, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 10008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).