propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate

C22H43N5O5 — CID 158712040

IUPACpropan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)NC(C(=O)C[C@@H](CCCNC(N)=O)C(=O)NCCN(C)C(=O)OC(C)C)C(C)C
InChIInChI=1S/C22H43N5O5/c1-14(2)19(26-15(3)4)18(28)13-17(9-8-10-25-21(23)30)20(29)24-11-12-27(7)22(31)32-16(5)6/h14-17,19,26H,8-13H2,1-7H3,(H,24,29)(H3,23,25,30)/t17-,19?/m1/s1
InChIKeyOYFVFSFVTBVNSF-DUSLRRAJSA-N
MW457.62 g/mol
LogP1.63
Rot. Bonds15

About propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate

propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 158712040) has the molecular formula C22H43N5O5 and a molecular weight of 457.62 g/mol. Its IUPAC name is propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID158712040
Molecular FormulaC22H43N5O5
Molecular Weight457.62 g/mol
Exact Mass457.33
IUPAC Namepropan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)NC(C(=O)C[C@@H](CCCNC(N)=O)C(=O)NCCN(C)C(=O)OC(C)C)C(C)C
InChIInChI=1S/C22H43N5O5/c1-14(2)19(26-15(3)4)18(28)13-17(9-8-10-25-21(23)30)20(29)24-11-12-27(7)22(31)32-16(5)6/h14-17,19,26H,8-13H2,1-7H3,(H,24,29)(H3,23,25,30)/t17-,19?/m1/s1
InChIKeyOYFVFSFVTBVNSF-DUSLRRAJSA-N
XLogP1.63
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S,7R)-8-methyl-4-(2-methylpropanoyl)-6-oxo-7-(propan-2-ylamino)nonyl]acetamide
CID 148994204
N-[(4R,7S)-8-methyl-4-(2-methylpropanoyl)-6-oxo-7-(propan-2-ylamino)nonyl]acetamide
CID 148994203
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
CID 158246894
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
CID 144656165
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
N-[2-(carbamoylamino)ethyl]-N,2,3,3-tetramethylbutanamide
CID 143855436
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
CID 159163316
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-iodoacetyl)amino]benzamide
CID 159839984

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate (CID 158712040) is propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate is CC(C)NC(C(=O)C[C@@H](CCCNC(N)=O)C(=O)NCCN(C)C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is OYFVFSFVTBVNSF-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H43N5O5/c1-14(2)19(26-15(3)4)18(28)13-17(9-8-10-25-21(23)30)20(29)24-11-12-27(7)22(31)32-16(5)6/h14-17,19,26H,8-13H2,1-7H3,(H,24,29)(H3,23,25,30)/t17-,19?/m1/s1.
What are the key properties of propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate?
propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 457.62 g/mol, XLogP of 1.63, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 158712040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).