2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid

C61H78N12O14S — CID 139213591

IUPAC2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCCCNC(=O)CN=[N+]=[N-])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COC(=O)C(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C61H78N12O14S/c1-35-36(2)52(37(3)43-30-61(7,8)87-51(35)43)88(83,84)72-58(62)65-28-18-26-45(53(77)66-32-50(75)76)68-54(78)46(25-16-17-27-64-49(74)31-67-73-63)69-55(79)47(29-38-19-10-9-11-20-38)70-56(80)48(34-85-57(81)60(4,5)6)71-59(82)86-33-44-41-23-14-12-21-39(41)40-22-13-15-24-42(40)44/h9-15,19-24,44-48H,16-18,25-34H2,1-8H3,(H,64,74)(H,66,77)(H,68,78)(H,69,79)(H,70,80)(H,71,82)(H,75,76)(H3,62,65,72)/t45-,46-,47+,48-/m0/s1
InChIKeyYIPHQFYMBFSGTF-SXZBVVGVSA-N
MW1235.43 g/mol
LogP4.69
Rot. Bonds29

About 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid

2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid (PubChem CID 139213591) has the molecular formula C61H78N12O14S and a molecular weight of 1235.43 g/mol. Its IUPAC name is 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid
PubChem CID139213591
Molecular FormulaC61H78N12O14S
Molecular Weight1235.43 g/mol
Exact Mass1234.55
IUPAC Name2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCCCNC(=O)CN=[N+]=[N-])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COC(=O)C(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C61H78N12O14S/c1-35-36(2)52(37(3)43-30-61(7,8)87-51(35)43)88(83,84)72-58(62)65-28-18-26-45(53(77)66-32-50(75)76)68-54(78)46(25-16-17-27-64-49(74)31-67-73-63)69-55(79)47(29-38-19-10-9-11-20-38)70-56(80)48(34-85-57(81)60(4,5)6)71-59(82)86-33-44-41-23-14-12-21-39(41)40-22-13-15-24-42(40)44/h9-15,19-24,44-48H,16-18,25-34H2,1-8H3,(H,64,74)(H,66,77)(H,68,78)(H,69,79)(H,70,80)(H,71,82)(H,75,76)(H3,62,65,72)/t45-,46-,47+,48-/m0/s1
InChIKeyYIPHQFYMBFSGTF-SXZBVVGVSA-N
XLogP4.69
TPSA389.97 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.43
LogP ≤ 54.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid (CID 139213591) is 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCCCNC(=O)CN=[N+]=[N-])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COC(=O)C(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid?
The InChIKey is YIPHQFYMBFSGTF-SXZBVVGVSA-N. The full InChI is InChI=1S/C61H78N12O14S/c1-35-36(2)52(37(3)43-30-61(7,8)87-51(35)43)88(83,84)72-58(62)65-28-18-26-45(53(77)66-32-50(75)76)68-54(78)46(25-16-17-27-64-49(74)31-67-73-63)69-55(79)47(29-38-19-10-9-11-20-38)70-56(80)48(34-85-57(81)60(4,5)6)71-59(82)86-33-44-41-23-14-12-21-39(41)40-22-13-15-24-42(40)44/h9-15,19-24,44-48H,16-18,25-34H2,1-8H3,(H,64,74)(H,66,77)(H,68,78)(H,69,79)(H,70,80)(H,71,82)(H,75,76)(H3,62,65,72)/t45-,46-,47+,48-/m0/s1.
What are the key properties of 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid?
2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 1235.43 g/mol, XLogP of 4.69, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 139213591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).