(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C56H61N7O12 — CID 171598189

IUPAC(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1)OCc1ccccc1
InChIInChI=1S/C56H61N7O12/c64-49(62-30-38(58-55(71)74-33-36-16-5-2-6-17-36)29-48(62)52(67)60-26-13-24-46(60)53(68)69)44-22-11-25-59(44)51(66)47-28-37(57-54(70)73-32-35-14-3-1-4-15-35)31-63(47)50(65)45-23-12-27-61(45)56(72)75-34-43-41-20-9-7-18-39(41)40-19-8-10-21-42(40)43/h1-10,14-21,37-38,43-48H,11-13,22-34H2,(H,57,70)(H,58,71)(H,68,69)/t37-,38-,44-,45-,46-,47-,48-/m0/s1
InChIKeyHKVLHDKWTPPBEH-UQXMUJRRSA-N
MW1024.14 g/mol
LogP5.26
Rot. Bonds13

About (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 171598189) has the molecular formula C56H61N7O12 and a molecular weight of 1024.14 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID171598189
Molecular FormulaC56H61N7O12
Molecular Weight1024.14 g/mol
Exact Mass1023.44
IUPAC Name(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1)OCc1ccccc1
InChIInChI=1S/C56H61N7O12/c64-49(62-30-38(58-55(71)74-33-36-16-5-2-6-17-36)29-48(62)52(67)60-26-13-24-46(60)53(68)69)44-22-11-25-59(44)51(66)47-28-37(57-54(70)73-32-35-14-3-1-4-15-35)31-63(47)50(65)45-23-12-27-61(45)56(72)75-34-43-41-20-9-7-18-39(41)40-19-8-10-21-42(40)43/h1-10,14-21,37-38,43-48H,11-13,22-34H2,(H,57,70)(H,58,71)(H,68,69)/t37-,38-,44-,45-,46-,47-,48-/m0/s1
InChIKeyHKVLHDKWTPPBEH-UQXMUJRRSA-N
XLogP5.26
TPSA224.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.14
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl 2-[(4R)-4-methoxy-2-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70828037
(2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 175753630
(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 22880793
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
(2S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 178196433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 171598189) is (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(N[C@H]1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C(=O)N2CCC[C@H]2C(=O)O)N(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HKVLHDKWTPPBEH-UQXMUJRRSA-N. The full InChI is InChI=1S/C56H61N7O12/c64-49(62-30-38(58-55(71)74-33-36-16-5-2-6-17-36)29-48(62)52(67)60-26-13-24-46(60)53(68)69)44-22-11-25-59(44)51(66)47-28-37(57-54(70)73-32-35-14-3-1-4-15-35)31-63(47)50(65)45-23-12-27-61(45)56(72)75-34-43-41-20-9-7-18-39(41)40-19-8-10-21-42(40)43/h1-10,14-21,37-38,43-48H,11-13,22-34H2,(H,57,70)(H,58,71)(H,68,69)/t37-,38-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1024.14 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171598189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).