(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide

C62H87N19O13 — CID 46197596

IUPAC(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide
SMILESCC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C62H87N19O13/c1-36(82)80-34-37(66-68-64)32-49(80)62(94)81-35-38(67-69-65)33-50(81)61(93)79-31-11-21-48(79)60(92)78-30-10-20-47(78)59(91)77-29-9-19-46(77)58(90)76-28-8-18-45(76)57(89)75-27-7-17-44(75)56(88)74-26-6-16-43(74)55(87)73-25-5-15-42(73)54(86)72-24-4-14-41(72)53(85)71-23-3-13-40(71)52(84)70-22-2-12-39(70)51(63)83/h37-50H,2-35H2,1H3,(H2,63,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyXYSWQAZVKZQMIT-PIPLXOIASA-N
MW1306.50 g/mol
LogP-0.04
Rot. Bonds14

About (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide

(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide (PubChem CID 46197596) has the molecular formula C62H87N19O13 and a molecular weight of 1306.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide
PubChem CID46197596
Molecular FormulaC62H87N19O13
Molecular Weight1306.50 g/mol
Exact Mass1305.67
IUPAC Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide
SMILESCC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C62H87N19O13/c1-36(82)80-34-37(66-68-64)32-49(80)62(94)81-35-38(67-69-65)33-50(81)61(93)79-31-11-21-48(79)60(92)78-30-10-20-47(78)59(91)77-29-9-19-46(77)58(90)76-28-8-18-45(76)57(89)75-27-7-17-44(75)56(88)74-26-6-16-43(74)55(87)73-25-5-15-42(73)54(86)72-24-4-14-41(72)53(85)71-23-3-13-40(71)52(84)70-22-2-12-39(70)51(63)83/h37-50H,2-35H2,1H3,(H2,63,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyXYSWQAZVKZQMIT-PIPLXOIASA-N
XLogP-0.04
TPSA384.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.50
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-azidopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 46197808
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4R)-1-acetyl-4-azidopyrrolidine-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-carboxamide
CID 46196924
(2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 177446714
(2S,4S)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-4-azidopyrrolidine-2-carboxamide
CID 57333764
tert-butyl (2S)-4-azido-2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139261908
(2S)-1-[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 101411336
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
(2R,4R)-4-azidopyrrolidine-1,2-dicarboxylic acid
CID 90986921
1-(3-methylpiperidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 62338760
(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 71357643
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991584
1-but-2-ynoylpyrrolidine-2-carboxamide
CID 126990678

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide (CID 46197596) is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide is CC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide?
The InChIKey is XYSWQAZVKZQMIT-PIPLXOIASA-N. The full InChI is InChI=1S/C62H87N19O13/c1-36(82)80-34-37(66-68-64)32-49(80)62(94)81-35-38(67-69-65)33-50(81)61(93)79-31-11-21-48(79)60(92)78-30-10-20-47(78)59(91)77-29-9-19-46(77)58(90)76-28-8-18-45(76)57(89)75-27-7-17-44(75)56(88)74-26-6-16-43(74)55(87)73-25-5-15-42(73)54(86)72-24-4-14-41(72)53(85)71-23-3-13-40(71)52(84)70-22-2-12-39(70)51(63)83/h37-50H,2-35H2,1H3,(H2,63,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide?
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide has a molecular weight of 1306.50 g/mol, XLogP of -0.04, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-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-carboxamide is sourced from PubChem (CID 46197596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).