(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid

C50H52N6O8S — CID 45140473

IUPAC(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N2CCC[C@H](C(=O)O)C2)Cc2ccc(cc2)N1
InChIInChI=1S/C50H52N6O8S/c57-44-23-24-45(58)52-42(30-39-14-8-26-65-39)48(61)54-41(28-33-15-19-36(20-16-33)35-11-5-2-6-12-35)46(59)53-40(27-32-9-3-1-4-10-32)47(60)55-43(29-34-17-21-38(51-44)22-18-34)49(62)56-25-7-13-37(31-56)50(63)64/h1-6,8-12,14-22,26,37,40-43H,7,13,23-25,27-31H2,(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)(H,63,64)/t37-,40+,41-,42+,43+/m0/s1
InChIKeyLIHMVXMMWAJYCV-XYUCLTOCSA-N
MW897.07 g/mol
LogP4.68
Rot. Bonds9

About (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid (PubChem CID 45140473) has the molecular formula C50H52N6O8S and a molecular weight of 897.07 g/mol. Its IUPAC name is (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid
PubChem CID45140473
Molecular FormulaC50H52N6O8S
Molecular Weight897.07 g/mol
Exact Mass896.36
IUPAC Name(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N2CCC[C@H](C(=O)O)C2)Cc2ccc(cc2)N1
InChIInChI=1S/C50H52N6O8S/c57-44-23-24-45(58)52-42(30-39-14-8-26-65-39)48(61)54-41(28-33-15-19-36(20-16-33)35-11-5-2-6-12-35)46(59)53-40(27-32-9-3-1-4-10-32)47(60)55-43(29-34-17-21-38(51-44)22-18-34)49(62)56-25-7-13-37(31-56)50(63)64/h1-6,8-12,14-22,26,37,40-43H,7,13,23-25,27-31H2,(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)(H,63,64)/t37-,40+,41-,42+,43+/m0/s1
InChIKeyLIHMVXMMWAJYCV-XYUCLTOCSA-N
XLogP4.68
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid (CID 45140473) is (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N2CCC[C@H](C(=O)O)C2)Cc2ccc(cc2)N1.
What is the InChIKey of (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is LIHMVXMMWAJYCV-XYUCLTOCSA-N. The full InChI is InChI=1S/C50H52N6O8S/c57-44-23-24-45(58)52-42(30-39-14-8-26-65-39)48(61)54-41(28-33-15-19-36(20-16-33)35-11-5-2-6-12-35)46(59)53-40(27-32-9-3-1-4-10-32)47(60)55-43(29-34-17-21-38(51-44)22-18-34)49(62)56-25-7-13-37(31-56)50(63)64/h1-6,8-12,14-22,26,37,40-43H,7,13,23-25,27-31H2,(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)(H,63,64)/t37-,40+,41-,42+,43+/m0/s1.
What are the key properties of (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 897.07 g/mol, XLogP of 4.68, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 45140473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).