(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C33H51N7O16 — CID 134141818

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
InChIKeyJNGVVGXJVLYMRP-UBCURMOZSA-N
MW801.80 g/mol
LogP-3.75
Rot. Bonds24

About (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 134141818) has the molecular formula C33H51N7O16 and a molecular weight of 801.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID134141818
Molecular FormulaC33H51N7O16
Molecular Weight801.80 g/mol
Exact Mass801.34
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
InChIKeyJNGVVGXJVLYMRP-UBCURMOZSA-N
XLogP-3.75
TPSA364.34 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.80
LogP ≤ 5-3.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 134141818) is (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JNGVVGXJVLYMRP-UBCURMOZSA-N. The full InChI is InChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 801.80 g/mol, XLogP of -3.75, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134141818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).