(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C30H50N6O10 — CID 512990

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C30H50N6O10/c1-15(2)12-21(30(45)46)34-27(42)20(14-23(39)40)32-26(41)19(13-22(38)36-10-8-9-11-36)33-28(43)25(17(5)6)35-29(44)24(16(3)4)31-18(7)37/h15-17,19-21,24-25H,8-14H2,1-7H3,(H,31,37)(H,32,41)(H,33,43)(H,34,42)(H,35,44)(H,39,40)(H,45,46)/t19-,20-,21-,24-,25-/m0/s1
InChIKeyAQBCDIPFESZHSZ-KKYXJMJZSA-N
MW654.76 g/mol
LogP-0.64
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 512990) has the molecular formula C30H50N6O10 and a molecular weight of 654.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID512990
Molecular FormulaC30H50N6O10
Molecular Weight654.76 g/mol
Exact Mass654.36
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C30H50N6O10/c1-15(2)12-21(30(45)46)34-27(42)20(14-23(39)40)32-26(41)19(13-22(38)36-10-8-9-11-36)33-28(43)25(17(5)6)35-29(44)24(16(3)4)31-18(7)37/h15-17,19-21,24-25H,8-14H2,1-7H3,(H,31,37)(H,32,41)(H,33,43)(H,34,42)(H,35,44)(H,39,40)(H,45,46)/t19-,20-,21-,24-,25-/m0/s1
InChIKeyAQBCDIPFESZHSZ-KKYXJMJZSA-N
XLogP-0.64
TPSA240.41 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 5-0.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Leucyl-Asparagine
CID 4128305
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
Aspartylleucine
CID 332962
Leu-Asn
CID 7016078
Asparaginylleucine
CID 18218182
NH2-Asp-Asp-Ile-Val-Pro-Cys-OH
CID 481420
(S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-propyl)-ureido]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4,4-dimethyl-pentanoic acid
CID 515277
[(5S,12S,16S)-5-(3-Guanidino-propyl)-2-isobutyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentaaza-bicyclo[12.2.1]heptadec-11-yl]-acetic acid
CID 10414462
Ac-D-D-I-V-P-C-OH
CID 483692
2-(3-Carboxy-2-{2-[2-(2-ethyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 512989
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515251
2-(3-Carboxy-2-{2-[2-(3-isopropyl-ureido)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 512990) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AQBCDIPFESZHSZ-KKYXJMJZSA-N. The full InChI is InChI=1S/C30H50N6O10/c1-15(2)12-21(30(45)46)34-27(42)20(14-23(39)40)32-26(41)19(13-22(38)36-10-8-9-11-36)33-28(43)25(17(5)6)35-29(44)24(16(3)4)31-18(7)37/h15-17,19-21,24-25H,8-14H2,1-7H3,(H,31,37)(H,32,41)(H,33,43)(H,34,42)(H,35,44)(H,39,40)(H,45,46)/t19-,20-,21-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 654.76 g/mol, XLogP of -0.64, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 512990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).