(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

C45H45N5O8S — CID 70884748

IUPAC(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIInChI=1S/C45H45N5O8S/c1-28(45(56)57)46-41(52)36-25-31-16-20-34(21-17-31)58-27-40(51)47-39(26-35-13-8-22-59-35)44(55)50-38(24-30-14-18-33(19-15-30)32-11-6-3-7-12-32)43(54)49-37(42(53)48-36)23-29-9-4-2-5-10-29/h2-22,28,36-39H,23-27H2,1H3,(H,46,52)(H,47,51)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t28-,36-,37-,38-,39-/m0/s1
InChIKeyMMWHMPXLZNSZNY-FONQJETQSA-N
MW815.95 g/mol
LogP3.61
Rot. Bonds10

About (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 70884748) has the molecular formula C45H45N5O8S and a molecular weight of 815.95 g/mol. Its IUPAC name is (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
PubChem CID70884748
Molecular FormulaC45H45N5O8S
Molecular Weight815.95 g/mol
Exact Mass815.30
IUPAC Name(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIInChI=1S/C45H45N5O8S/c1-28(45(56)57)46-41(52)36-25-31-16-20-34(21-17-31)58-27-40(51)47-39(26-35-13-8-22-59-35)44(55)50-38(24-30-14-18-33(19-15-30)32-11-6-3-7-12-32)43(54)49-37(42(53)48-36)23-29-9-4-2-5-10-29/h2-22,28,36-39H,23-27H2,1H3,(H,46,52)(H,47,51)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t28-,36-,37-,38-,39-/m0/s1
InChIKeyMMWHMPXLZNSZNY-FONQJETQSA-N
XLogP3.61
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.95
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 70884748) is (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The InChIKey is MMWHMPXLZNSZNY-FONQJETQSA-N. The full InChI is InChI=1S/C45H45N5O8S/c1-28(45(56)57)46-41(52)36-25-31-16-20-34(21-17-31)58-27-40(51)47-39(26-35-13-8-22-59-35)44(55)50-38(24-30-14-18-33(19-15-30)32-11-6-3-7-12-32)43(54)49-37(42(53)48-36)23-29-9-4-2-5-10-29/h2-22,28,36-39H,23-27H2,1H3,(H,46,52)(H,47,51)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t28-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 815.95 g/mol, XLogP of 3.61, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70884748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).