2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C27H39N5O5S — CID 19947814

IUPAC2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C27H39N5O5S/c1-4-16(2)23(25(34)30-21(27(36)37)11-13-38-3)31-24(33)22-10-7-12-32(22)26(35)19(28)14-17-15-29-20-9-6-5-8-18(17)20/h5-6,8-9,15-16,19,21-23,29H,4,7,10-14,28H2,1-3H3,(H,30,34)(H,31,33)(H,36,37)
InChIKeyZMYAIKWYKRMCKG-UHFFFAOYSA-N
MW545.71 g/mol
LogP1.88
Rot. Bonds13

About 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19947814) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19947814
Molecular FormulaC27H39N5O5S
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC Name2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C27H39N5O5S/c1-4-16(2)23(25(34)30-21(27(36)37)11-13-38-3)31-24(33)22-10-7-12-32(22)26(35)19(28)14-17-15-29-20-9-6-5-8-18(17)20/h5-6,8-9,15-16,19,21-23,29H,4,7,10-14,28H2,1-3H3,(H,30,34)(H,31,33)(H,36,37)
InChIKeyZMYAIKWYKRMCKG-UHFFFAOYSA-N
XLogP1.88
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742898
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18246268
6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 19947117
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134824888
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 45110373
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19945939
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22657162
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51353543
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19942741
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19947771
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 25192145
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19947814) is 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZMYAIKWYKRMCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-4-16(2)23(25(34)30-21(27(36)37)11-13-38-3)31-24(33)22-10-7-12-32(22)26(35)19(28)14-17-15-29-20-9-6-5-8-18(17)20/h5-6,8-9,15-16,19,21-23,29H,4,7,10-14,28H2,1-3H3,(H,30,34)(H,31,33)(H,36,37).
What are the key properties of 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 545.71 g/mol, XLogP of 1.88, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).