benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate

C43H45N5O6 — CID 15755318

IUPACbenzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H45N5O6/c1-43(2,3)54-42(52)48-37(24-31-26-45-35-21-13-11-19-33(31)35)40(50)46-36(23-30-25-44-34-20-12-10-18-32(30)34)39(49)47-38(22-28-14-6-4-7-15-28)41(51)53-27-29-16-8-5-9-17-29/h4-21,25-26,36-38,44-45H,22-24,27H2,1-3H3,(H,46,50)(H,47,49)(H,48,52)/t36-,37-,38+/m1/s1
InChIKeyBPBSCJWDFWAHGU-IZNNDHRXSA-N
MW727.86 g/mol
LogP6.28
Rot. Bonds14

About benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 15755318) has the molecular formula C43H45N5O6 and a molecular weight of 727.86 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID15755318
Molecular FormulaC43H45N5O6
Molecular Weight727.86 g/mol
Exact Mass727.34
IUPAC Namebenzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H45N5O6/c1-43(2,3)54-42(52)48-37(24-31-26-45-35-21-13-11-19-33(31)35)40(50)46-36(23-30-25-44-34-20-12-10-18-32(30)34)39(49)47-38(22-28-14-6-4-7-15-28)41(51)53-27-29-16-8-5-9-17-29/h4-21,25-26,36-38,44-45H,22-24,27H2,1-3H3,(H,46,50)(H,47,49)(H,48,52)/t36-,37-,38+/m1/s1
InChIKeyBPBSCJWDFWAHGU-IZNNDHRXSA-N
XLogP6.28
TPSA154.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate 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 benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 15755318) is benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is BPBSCJWDFWAHGU-IZNNDHRXSA-N. The full InChI is InChI=1S/C43H45N5O6/c1-43(2,3)54-42(52)48-37(24-31-26-45-35-21-13-11-19-33(31)35)40(50)46-36(23-30-25-44-34-20-12-10-18-32(30)34)39(49)47-38(22-28-14-6-4-7-15-28)41(51)53-27-29-16-8-5-9-17-29/h4-21,25-26,36-38,44-45H,22-24,27H2,1-3H3,(H,46,50)(H,47,49)(H,48,52)/t36-,37-,38+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 727.86 g/mol, XLogP of 6.28, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15755318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).