1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid

C54H78N12O12 — CID 11468881

IUPAC1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid
SMILESO=C(O)C1N(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)CCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C54H78N12O12/c67-44(33-11-1-21-55-33)57-23-3-13-35(57)46(69)59-25-5-15-37(59)48(71)61-27-7-17-39(61)50(73)63-29-9-19-41(63)52(75)65-31-32-66(43(65)54(77)78)53(76)42-20-10-30-64(42)51(74)40-18-8-28-62(40)49(72)38-16-6-26-60(38)47(70)36-14-4-24-58(36)45(68)34-12-2-22-56-34/h33-43,55-56H,1-32H2,(H,77,78)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyOPUCXJGMUGJOLC-NUDUWCFGSA-N
MW1087.29 g/mol
LogP-1.50
Rot. Bonds11

About 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid

1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid (PubChem CID 11468881) has the molecular formula C54H78N12O12 and a molecular weight of 1087.29 g/mol. Its IUPAC name is 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid.

Molecular Properties

Compound Name1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid
PubChem CID11468881
Molecular FormulaC54H78N12O12
Molecular Weight1087.29 g/mol
Exact Mass1086.59
IUPAC Name1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid
SMILESO=C(O)C1N(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)CCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C54H78N12O12/c67-44(33-11-1-21-55-33)57-23-3-13-35(57)46(69)59-25-5-15-37(59)48(71)61-27-7-17-39(61)50(73)63-29-9-19-41(63)52(75)65-31-32-66(43(65)54(77)78)53(76)42-20-10-30-64(42)51(74)40-18-8-28-62(40)49(72)38-16-6-26-60(38)47(70)36-14-4-24-58(36)45(68)34-12-2-22-56-34/h33-43,55-56H,1-32H2,(H,77,78)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyOPUCXJGMUGJOLC-NUDUWCFGSA-N
XLogP-1.50
TPSA264.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.29
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 102311837
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
acetic acid;(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175939790
(2R)-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923169
1-(pyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 61157904
1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 61158281
(2-arsanylcarbonylpyrrolidin-1-yl)-pyrrolidin-2-ylmethanone
CID 173334366
[(2S)-2-arsanylcarbonylpyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 173334367
(2R)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132526338
N,N-dimethyl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43579479
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645
1-[(2S)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 104912709

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid?
The IUPAC name of 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid (CID 11468881) is 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid.
What is the SMILES notation for 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid?
The canonical SMILES for 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid is O=C(O)C1N(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)CCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid?
The InChIKey is OPUCXJGMUGJOLC-NUDUWCFGSA-N. The full InChI is InChI=1S/C54H78N12O12/c67-44(33-11-1-21-55-33)57-23-3-13-35(57)46(69)59-25-5-15-37(59)48(71)61-27-7-17-39(61)50(73)63-29-9-19-41(63)52(75)65-31-32-66(43(65)54(77)78)53(76)42-20-10-30-64(42)51(74)40-18-8-28-62(40)49(72)38-16-6-26-60(38)47(70)36-14-4-24-58(36)45(68)34-12-2-22-56-34/h33-43,55-56H,1-32H2,(H,77,78)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid?
1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid has a molecular weight of 1087.29 g/mol, XLogP of -1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]imidazolidine-2-carboxylic acid is sourced from PubChem (CID 11468881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).