(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

C28H47N7O8 — CID 23651444

IUPAC(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C28H47N7O8/c1-6-16(4)22(29)25(39)33-23(15(2)3)26(40)31-14-21(37)34-11-8-10-19(34)27(41)35-12-7-9-18(35)24(38)30-13-20(36)32-17(5)28(42)43/h15-19,22-23H,6-14,29H2,1-5H3,(H,30,38)(H,31,40)(H,32,36)(H,33,39)(H,42,43)/t16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyOHTHZAXANKWFNS-VYAQIDIUSA-N
MW609.73 g/mol
LogP-1.70
Rot. Bonds14

About (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 23651444) has the molecular formula C28H47N7O8 and a molecular weight of 609.73 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
PubChem CID23651444
Molecular FormulaC28H47N7O8
Molecular Weight609.73 g/mol
Exact Mass609.35
IUPAC Name(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C28H47N7O8/c1-6-16(4)22(29)25(39)33-23(15(2)3)26(40)31-14-21(37)34-11-8-10-19(34)27(41)35-12-7-9-18(35)24(38)30-13-20(36)32-17(5)28(42)43/h15-19,22-23H,6-14,29H2,1-5H3,(H,30,38)(H,31,40)(H,32,36)(H,33,39)(H,42,43)/t16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyOHTHZAXANKWFNS-VYAQIDIUSA-N
XLogP-1.70
TPSA220.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 46906528
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119042843
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 46908953
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71361833
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18297152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (CID 23651444) is (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The InChIKey is OHTHZAXANKWFNS-VYAQIDIUSA-N. The full InChI is InChI=1S/C28H47N7O8/c1-6-16(4)22(29)25(39)33-23(15(2)3)26(40)31-14-21(37)34-11-8-10-19(34)27(41)35-12-7-9-18(35)24(38)30-13-20(36)32-17(5)28(42)43/h15-19,22-23H,6-14,29H2,1-5H3,(H,30,38)(H,31,40)(H,32,36)(H,33,39)(H,42,43)/t16-,17-,18-,19-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 609.73 g/mol, XLogP of -1.70, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 23651444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).