(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid

C48H63F2N5O8SSi — CID 167342933

IUPAC(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[Si](C)(C)CCOC(=O)NCCCN(C(=O)CC(CCCC(=O)N[C@@H](CS)C(=O)O)CN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C48H63F2N5O8SSi/c1-65(2,3)25-24-63-48(62)51-22-11-23-54(45(59)26-34(30-55-43(57)20-21-44(55)58)14-10-17-42(56)52-40(32-64)47(60)61)46(35-15-8-5-9-16-35)41-27-36(38-28-37(49)18-19-39(38)50)31-53(41)29-33-12-6-4-7-13-33/h4,6-7,12-13,18-21,27-28,31,34-35,40,46,64H,5,8-11,14-17,22-26,29-30,32H2,1-3H3,(H,51,62)(H,52,56)(H,60,61)/t34?,40-,46+/m0/s1
InChIKeyDNGOJMUNNUQKRW-IRCCNBLMSA-N
MW936.21 g/mol
LogP7.99
Rot. Bonds24

About (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 167342933) has the molecular formula C48H63F2N5O8SSi and a molecular weight of 936.21 g/mol. Its IUPAC name is (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID167342933
Molecular FormulaC48H63F2N5O8SSi
Molecular Weight936.21 g/mol
Exact Mass935.41
IUPAC Name(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[Si](C)(C)CCOC(=O)NCCCN(C(=O)CC(CCCC(=O)N[C@@H](CS)C(=O)O)CN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C48H63F2N5O8SSi/c1-65(2,3)25-24-63-48(62)51-22-11-23-54(45(59)26-34(30-55-43(57)20-21-44(55)58)14-10-17-42(56)52-40(32-64)47(60)61)46(35-15-8-5-9-16-35)41-27-36(38-28-37(49)18-19-39(38)50)31-53(41)29-33-12-6-4-7-13-33/h4,6-7,12-13,18-21,27-28,31,34-35,40,46,64H,5,8-11,14-17,22-26,29-30,32H2,1-3H3,(H,51,62)(H,52,56)(H,60,61)/t34?,40-,46+/m0/s1
InChIKeyDNGOJMUNNUQKRW-IRCCNBLMSA-N
XLogP7.99
TPSA167.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.21
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid (CID 167342933) is (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid is C[Si](C)(C)CCOC(=O)NCCCN(C(=O)CC(CCCC(=O)N[C@@H](CS)C(=O)O)CN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is DNGOJMUNNUQKRW-IRCCNBLMSA-N. The full InChI is InChI=1S/C48H63F2N5O8SSi/c1-65(2,3)25-24-63-48(62)51-22-11-23-54(45(59)26-34(30-55-43(57)20-21-44(55)58)14-10-17-42(56)52-40(32-64)47(60)61)46(35-15-8-5-9-16-35)41-27-36(38-28-37(49)18-19-39(38)50)31-53(41)29-33-12-6-4-7-13-33/h4,6-7,12-13,18-21,27-28,31,34-35,40,46,64H,5,8-11,14-17,22-26,29-30,32H2,1-3H3,(H,51,62)(H,52,56)(H,60,61)/t34?,40-,46+/m0/s1.
What are the key properties of (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 936.21 g/mol, XLogP of 7.99, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-[(2,5-dioxopyrrol-1-yl)methyl]-7-oxoheptanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 167342933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).