propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate

C24H40N4O6 — CID 143315879

IUPACpropan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)CNC(=O)C1C[C@@H](C)CN1C(=O)[C@H](CCCCCC)NC(=O)OC(C)C
InChIInChI=1S/C24H40N4O6/c1-6-8-9-10-11-18(27-24(33)34-16(3)4)23(32)28-15-17(5)13-19(28)21(30)26-14-20(29)22(31)25-12-7-2/h7,16-19H,2,6,8-15H2,1,3-5H3,(H,25,31)(H,26,30)(H,27,33)/t17-,18+,19?/m1/s1
InChIKeyAVRYXOPJQYNCBO-YTYFACEESA-N
MW480.61 g/mol
LogP1.68
Rot. Bonds14

About propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate (PubChem CID 143315879) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
PubChem CID143315879
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Namepropan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)CNC(=O)C1C[C@@H](C)CN1C(=O)[C@H](CCCCCC)NC(=O)OC(C)C
InChIInChI=1S/C24H40N4O6/c1-6-8-9-10-11-18(27-24(33)34-16(3)4)23(32)28-15-17(5)13-19(28)21(30)26-14-20(29)22(31)25-12-7-2/h7,16-19H,2,6,8-15H2,1,3-5H3,(H,25,31)(H,26,30)(H,27,33)/t17-,18+,19?/m1/s1
InChIKeyAVRYXOPJQYNCBO-YTYFACEESA-N
XLogP1.68
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate (CID 143315879) is propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate is C=CCNC(=O)C(=O)CNC(=O)C1C[C@@H](C)CN1C(=O)[C@H](CCCCCC)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?
The InChIKey is AVRYXOPJQYNCBO-YTYFACEESA-N. The full InChI is InChI=1S/C24H40N4O6/c1-6-8-9-10-11-18(27-24(33)34-16(3)4)23(32)28-15-17(5)13-19(28)21(30)26-14-20(29)22(31)25-12-7-2/h7,16-19H,2,6,8-15H2,1,3-5H3,(H,25,31)(H,26,30)(H,27,33)/t17-,18+,19?/m1/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate has a molecular weight of 480.61 g/mol, XLogP of 1.68, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 143315879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).