(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid

C51H76N12O23 — CID 175891901

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C51H76N12O23/c1-23(2)19-28(57-41(75)26(11-14-36(65)66)55-46(80)33-8-5-17-62(33)49(83)25(52)10-13-35(53)64)43(77)54-24(3)48(82)61-16-4-7-32(61)45(79)56-27(12-15-37(67)68)42(76)59-30(21-39(71)72)50(84)63-18-6-9-34(63)47(81)58-29(20-38(69)70)44(78)60-31(51(85)86)22-40(73)74/h23-34H,4-22,52H2,1-3H3,(H2,53,64)(H,54,77)(H,55,80)(H,56,79)(H,57,75)(H,58,81)(H,59,76)(H,60,78)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,85,86)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyABSKBLCBHXFOPQ-WYKNNRPVSA-N
MW1225.23 g/mol
LogP-5.75
Rot. Bonds35

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 175891901) has the molecular formula C51H76N12O23 and a molecular weight of 1225.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
PubChem CID175891901
Molecular FormulaC51H76N12O23
Molecular Weight1225.23 g/mol
Exact Mass1224.51
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C51H76N12O23/c1-23(2)19-28(57-41(75)26(11-14-36(65)66)55-46(80)33-8-5-17-62(33)49(83)25(52)10-13-35(53)64)43(77)54-24(3)48(82)61-16-4-7-32(61)45(79)56-27(12-15-37(67)68)42(76)59-30(21-39(71)72)50(84)63-18-6-9-34(63)47(81)58-29(20-38(69)70)44(78)60-31(51(85)86)22-40(73)74/h23-34H,4-22,52H2,1-3H3,(H2,53,64)(H,54,77)(H,55,80)(H,56,79)(H,57,75)(H,58,81)(H,59,76)(H,60,78)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,85,86)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyABSKBLCBHXFOPQ-WYKNNRPVSA-N
XLogP-5.75
TPSA557.54 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.23
LogP ≤ 5-5.75
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 175900938
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 46244539
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 175810426
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid (CID 175891901) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is ABSKBLCBHXFOPQ-WYKNNRPVSA-N. The full InChI is InChI=1S/C51H76N12O23/c1-23(2)19-28(57-41(75)26(11-14-36(65)66)55-46(80)33-8-5-17-62(33)49(83)25(52)10-13-35(53)64)43(77)54-24(3)48(82)61-16-4-7-32(61)45(79)56-27(12-15-37(67)68)42(76)59-30(21-39(71)72)50(84)63-18-6-9-34(63)47(81)58-29(20-38(69)70)44(78)60-31(51(85)86)22-40(73)74/h23-34H,4-22,52H2,1-3H3,(H2,53,64)(H,54,77)(H,55,80)(H,56,79)(H,57,75)(H,58,81)(H,59,76)(H,60,78)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,85,86)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 1225.23 g/mol, XLogP of -5.75, 35 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 175891901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).