(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide

C33H60N4O4S — CID 59400507

IUPAC(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
SMILESCC[C@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC2CCCCCCCCCCCCCCCCCC2)CC1=O
InChIInChI=1S/C33H60N4O4S/c1-2-29(33(34)41)37-24-27(23-32(37)40)21-22-35-30(38)25-42-26-31(39)36-28-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28/h27-29H,2-26H2,1H3,(H2,34,41)(H,35,38)(H,36,39)/t27?,29-/m1/s1
InChIKeyHVVQCXADFGVJEN-ZBAATNBSSA-N
MW608.93 g/mol
LogP5.86
Rot. Bonds11

About (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide

(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide (PubChem CID 59400507) has the molecular formula C33H60N4O4S and a molecular weight of 608.93 g/mol. Its IUPAC name is (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
PubChem CID59400507
Molecular FormulaC33H60N4O4S
Molecular Weight608.93 g/mol
Exact Mass608.43
IUPAC Name(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
SMILESCC[C@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC2CCCCCCCCCCCCCCCCCC2)CC1=O
InChIInChI=1S/C33H60N4O4S/c1-2-29(33(34)41)37-24-27(23-32(37)40)21-22-35-30(38)25-42-26-31(39)36-28-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28/h27-29H,2-26H2,1H3,(H2,34,41)(H,35,38)(H,36,39)/t27?,29-/m1/s1
InChIKeyHVVQCXADFGVJEN-ZBAATNBSSA-N
XLogP5.86
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The IUPAC name of (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide (CID 59400507) is (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide is CC[C@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC2CCCCCCCCCCCCCCCCCC2)CC1=O.
What is the InChIKey of (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The InChIKey is HVVQCXADFGVJEN-ZBAATNBSSA-N. The full InChI is InChI=1S/C33H60N4O4S/c1-2-29(33(34)41)37-24-27(23-32(37)40)21-22-35-30(38)25-42-26-31(39)36-28-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28/h27-29H,2-26H2,1H3,(H2,34,41)(H,35,38)(H,36,39)/t27?,29-/m1/s1.
What are the key properties of (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide has a molecular weight of 608.93 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide is sourced from PubChem (CID 59400507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).