Question 1

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

Accepted Answer

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (CID 10306450) is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.

Question 2

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

Accepted Answer

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

Question 3

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

Accepted Answer

The InChIKey is RMHVEOVVLYQZGM-APGJSSKUSA-N. The full InChI is InChI=1S/C38H57N9O15/c1-20(41-33(56)24(19-48)44-34(57)25-7-3-15-45(25)28(49)18-40-31(54)21-6-2-14-39-21)36(59)47-17-5-9-27(47)37(60)46-16-4-8-26(46)35(58)42-22(10-12-29(50)51)32(55)43-23(38(61)62)11-13-30(52)53/h20-27,39,48H,2-19H2,1H3,(H,40,54)(H,41,56)(H,42,58)(H,43,55)(H,44,57)(H,50,51)(H,52,53)(H,61,62)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.

Question 4

What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

Accepted Answer

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 879.92 g/mol, XLogP of -4.41, 21 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10306450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	879.92
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

About (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

Molecular Properties

Lipinski Rule of Five

Analyze (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID	10306450
Molecular Formula	C38H57N9O15
Molecular Weight	879.92 g/mol
Exact Mass	879.40
IUPAC Name	(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
SMILES	C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI=1S/C38H57N9O15/c1-20(41-33(56)24(19-48)44-34(57)25-7-3-15-45(25)28(49)18-40-31(54)21-6-2-14-39-21)36(59)47-17-5-9-27(47)37(60)46-16-4-8-26(46)35(58)42-22(10-12-29(50)51)32(55)43-23(38(61)62)11-13-30(52)53/h20-27,39,48H,2-19H2,1H3,(H,40,54)(H,41,56)(H,42,58)(H,43,55)(H,44,57)(H,50,51)(H,52,53)(H,61,62)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey	RMHVEOVVLYQZGM-APGJSSKUSA-N
XLogP	-4.41
TPSA	350.59 Å²
H-Bond Donors	10
H-Bond Acceptors	13
Rotatable Bonds	21
Heavy Atoms	62
Complexity	—