(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

C26H32N4O3 — CID 11408275

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-15(2)22(28-24(31)16(3)27)26(33)30-14-8-13-21(30)25(32)29-23-19-11-6-4-9-17(19)18-10-5-7-12-20(18)23/h4-7,9-12,15-16,21-23H,8,13-14,27H2,1-3H3,(H,28,31)(H,29,32)/t16-,21-,22-/m0/s1
InChIKeyGMIKTIBJZDNFDA-SSKFGXFMSA-N
MW448.57 g/mol
LogP2.35
Rot. Bonds6

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (PubChem CID 11408275) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
PubChem CID11408275
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-15(2)22(28-24(31)16(3)27)26(33)30-14-8-13-21(30)25(32)29-23-19-11-6-4-9-17(19)18-10-5-7-12-20(18)23/h4-7,9-12,15-16,21-23H,8,13-14,27H2,1-3H3,(H,28,31)(H,29,32)/t16-,21-,22-/m0/s1
InChIKeyGMIKTIBJZDNFDA-SSKFGXFMSA-N
XLogP2.35
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-5-[4-[(5R)-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162373534
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (CID 11408275) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The InChIKey is GMIKTIBJZDNFDA-SSKFGXFMSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-15(2)22(28-24(31)16(3)27)26(33)30-14-8-13-21(30)25(32)29-23-19-11-6-4-9-17(19)18-10-5-7-12-20(18)23/h4-7,9-12,15-16,21-23H,8,13-14,27H2,1-3H3,(H,28,31)(H,29,32)/t16-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11408275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).