methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate

C30H36BrIN4O7 — CID 11965114

IUPACmethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OC)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H36BrIN4O7/c1-16(26(37)35-23(28(39)42-6)14-18-15-33-25-19(18)8-7-9-20(25)31)34-27(38)22(36-29(40)43-30(2,3)4)13-17-10-11-24(41-5)21(32)12-17/h7-12,15-16,22-23,33H,13-14H2,1-6H3,(H,34,38)(H,35,37)(H,36,40)/t16-,22-,23-/m0/s1
InChIKeyDASCWZGMANEGAF-GMWOSMDTSA-N
MW771.45 g/mol
LogP4.38
Rot. Bonds11

About methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 11965114) has the molecular formula C30H36BrIN4O7 and a molecular weight of 771.45 g/mol. Its IUPAC name is methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID11965114
Molecular FormulaC30H36BrIN4O7
Molecular Weight771.45 g/mol
Exact Mass770.08
IUPAC Namemethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OC)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H36BrIN4O7/c1-16(26(37)35-23(28(39)42-6)14-18-15-33-25-19(18)8-7-9-20(25)31)34-27(38)22(36-29(40)43-30(2,3)4)13-17-10-11-24(41-5)21(32)12-17/h7-12,15-16,22-23,33H,13-14H2,1-6H3,(H,34,38)(H,35,37)(H,36,40)/t16-,22-,23-/m0/s1
InChIKeyDASCWZGMANEGAF-GMWOSMDTSA-N
XLogP4.38
TPSA147.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.45
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate 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 methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (CID 11965114) is methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OC)c(I)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is DASCWZGMANEGAF-GMWOSMDTSA-N. The full InChI is InChI=1S/C30H36BrIN4O7/c1-16(26(37)35-23(28(39)42-6)14-18-15-33-25-19(18)8-7-9-20(25)31)34-27(38)22(36-29(40)43-30(2,3)4)13-17-10-11-24(41-5)21(32)12-17/h7-12,15-16,22-23,33H,13-14H2,1-6H3,(H,34,38)(H,35,37)(H,36,40)/t16-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 771.45 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 11965114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).