prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate

C39H49N5O7S — CID 134814634

IUPACprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H49N5O7S/c1-7-21-49-36(45)33(41-19-20-43-38(46)50-23-32-29-15-10-8-13-27(29)28-14-9-11-16-30(28)32)17-12-18-42-37(40)44-52(47,48)35-25(3)24(2)34-31(26(35)4)22-39(5,6)51-34/h7-11,13-16,32-33,41H,1,12,17-23H2,2-6H3,(H,43,46)(H3,40,42,44)/t33-/m0/s1
InChIKeyYNKZPEKCXHLEDE-XIFFEERXSA-N
MW731.92 g/mol
LogP4.92
Rot. Bonds15

About prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate

prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate (PubChem CID 134814634) has the molecular formula C39H49N5O7S and a molecular weight of 731.92 g/mol. Its IUPAC name is prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate
PubChem CID134814634
Molecular FormulaC39H49N5O7S
Molecular Weight731.92 g/mol
Exact Mass731.34
IUPAC Nameprop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate
SMILESC=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H49N5O7S/c1-7-21-49-36(45)33(41-19-20-43-38(46)50-23-32-29-15-10-8-13-27(29)28-14-9-11-16-30(28)32)17-12-18-42-37(40)44-52(47,48)35-25(3)24(2)34-31(26(35)4)22-39(5,6)51-34/h7-11,13-16,32-33,41H,1,12,17-23H2,2-6H3,(H,43,46)(H3,40,42,44)/t33-/m0/s1
InChIKeyYNKZPEKCXHLEDE-XIFFEERXSA-N
XLogP4.92
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.92
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate?
The IUPAC name of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate (CID 134814634) is prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate.
What is the SMILES notation for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate?
The canonical SMILES for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate is C=CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate?
The InChIKey is YNKZPEKCXHLEDE-XIFFEERXSA-N. The full InChI is InChI=1S/C39H49N5O7S/c1-7-21-49-36(45)33(41-19-20-43-38(46)50-23-32-29-15-10-8-13-27(29)28-14-9-11-16-30(28)32)17-12-18-42-37(40)44-52(47,48)35-25(3)24(2)34-31(26(35)4)22-39(5,6)51-34/h7-11,13-16,32-33,41H,1,12,17-23H2,2-6H3,(H,43,46)(H3,40,42,44)/t33-/m0/s1.
What are the key properties of prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate?
prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate has a molecular weight of 731.92 g/mol, XLogP of 4.92, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoate is sourced from PubChem (CID 134814634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).