benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate

C48H61N7O6 — CID 161298173

IUPACbenzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.NCCCC[C@H](N)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H32N4O2.C24H29N3O4/c25-13-7-6-10-20(26)16-28-23(24(29)30-17-18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22;25-13-7-6-11-20(26)23(28)31-22(24(29)30-16-17-8-2-1-3-9-17)14-18-15-27-21-12-5-4-10-19(18)21/h1-5,8-9,11-12,15,20,23,27-28H,6-7,10,13-14,16-17,25-26H2;1-5,8-10,12,15,20,22,27H,6-7,11,13-14,16,25-26H2/t20-,23-;20-,22-/m00/s1
InChIKeyVHGFQOUKUDAVSV-GNTCXZLTSA-N
MW832.06 g/mol
LogP5.69
Rot. Bonds23

About benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate

benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate (PubChem CID 161298173) has the molecular formula C48H61N7O6 and a molecular weight of 832.06 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate
PubChem CID161298173
Molecular FormulaC48H61N7O6
Molecular Weight832.06 g/mol
Exact Mass831.47
IUPAC Namebenzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.NCCCC[C@H](N)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H32N4O2.C24H29N3O4/c25-13-7-6-10-20(26)16-28-23(24(29)30-17-18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22;25-13-7-6-11-20(26)23(28)31-22(24(29)30-16-17-8-2-1-3-9-17)14-18-15-27-21-12-5-4-10-19(18)21/h1-5,8-9,11-12,15,20,23,27-28H,6-7,10,13-14,16-17,25-26H2;1-5,8-10,12,15,20,22,27H,6-7,11,13-14,16,25-26H2/t20-,23-;20-,22-/m00/s1
InChIKeyVHGFQOUKUDAVSV-GNTCXZLTSA-N
XLogP5.69
TPSA226.59 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 55.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate with MolForge

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Related Compounds

2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10140609
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate
CID 10228621
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18309785
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18306969
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18309303
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18307796
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11284002
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102301634

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate (CID 161298173) is benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.NCCCC[C@H](N)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate?
The InChIKey is VHGFQOUKUDAVSV-GNTCXZLTSA-N. The full InChI is InChI=1S/C24H32N4O2.C24H29N3O4/c25-13-7-6-10-20(26)16-28-23(24(29)30-17-18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22;25-13-7-6-11-20(26)23(28)31-22(24(29)30-16-17-8-2-1-3-9-17)14-18-15-27-21-12-5-4-10-19(18)21/h1-5,8-9,11-12,15,20,23,27-28H,6-7,10,13-14,16-17,25-26H2;1-5,8-10,12,15,20,22,27H,6-7,11,13-14,16,25-26H2/t20-,23-;20-,22-/m00/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate?
benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate has a molecular weight of 832.06 g/mol, XLogP of 5.69, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 161298173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).