(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C30H38F2N4O3S — CID 121428867

IUPAC(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](N)C(=O)O
InChIInChI=1S/C30H38F2N4O3S/c1-30(2,3)28(36(13-7-12-33)27(37)19-40-18-25(34)29(38)39)26-14-21(23-15-22(31)10-11-24(23)32)17-35(26)16-20-8-5-4-6-9-20/h4-6,8-11,14-15,17,25,28H,7,12-13,16,18-19,33-34H2,1-3H3,(H,38,39)/t25-,28-/m0/s1
InChIKeyNVUPKRREIFQLFR-LSYYVWMOSA-N
MW572.72 g/mol
LogP4.89
Rot. Bonds13

About (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 121428867) has the molecular formula C30H38F2N4O3S and a molecular weight of 572.72 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID121428867
Molecular FormulaC30H38F2N4O3S
Molecular Weight572.72 g/mol
Exact Mass572.26
IUPAC Name(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](N)C(=O)O
InChIInChI=1S/C30H38F2N4O3S/c1-30(2,3)28(36(13-7-12-33)27(37)19-40-18-25(34)29(38)39)26-14-21(23-15-22(31)10-11-24(23)32)17-35(26)16-20-8-5-4-6-9-20/h4-6,8-11,14-15,17,25,28H,7,12-13,16,18-19,33-34H2,1-3H3,(H,38,39)/t25-,28-/m0/s1
InChIKeyNVUPKRREIFQLFR-LSYYVWMOSA-N
XLogP4.89
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.72
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 121428867) is (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NVUPKRREIFQLFR-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H38F2N4O3S/c1-30(2,3)28(36(13-7-12-33)27(37)19-40-18-25(34)29(38)39)26-14-21(23-15-22(31)10-11-24(23)32)17-35(26)16-20-8-5-4-6-9-20/h4-6,8-11,14-15,17,25,28H,7,12-13,16,18-19,33-34H2,1-3H3,(H,38,39)/t25-,28-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 572.72 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 121428867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).