[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C51H59N9O12 — CID 87736291

IUPAC[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc3ccc(OC(=O)[C@@H](N)Cc4ccc(OC(=O)[C@@H](N)Cc5ccc(O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H59N9O12/c52-39(2-1-23-60-51(58)59)45(62)68-35-15-5-30(6-16-35)25-41(54)47(64)70-37-19-9-32(10-20-37)27-43(56)49(66)72-50(67)44(57)28-33-11-21-38(22-12-33)71-48(65)42(55)26-31-7-17-36(18-8-31)69-46(63)40(53)24-29-3-13-34(61)14-4-29/h3-22,39-44,61H,1-2,23-28,52-57H2,(H4,58,59,60)/t39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPDSWTJWAWBSOFS-WGXSSYHUSA-N
MW990.08 g/mol
LogP0.61
Rot. Bonds24

About [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 87736291) has the molecular formula C51H59N9O12 and a molecular weight of 990.08 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID87736291
Molecular FormulaC51H59N9O12
Molecular Weight990.08 g/mol
Exact Mass989.43
IUPAC Name[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc3ccc(OC(=O)[C@@H](N)Cc4ccc(OC(=O)[C@@H](N)Cc5ccc(O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H59N9O12/c52-39(2-1-23-60-51(58)59)45(62)68-35-15-5-30(6-16-35)25-41(54)47(64)70-37-19-9-32(10-20-37)27-43(56)49(66)72-50(67)44(57)28-33-11-21-38(22-12-33)71-48(65)42(55)26-31-7-17-36(18-8-31)69-46(63)40(53)24-29-3-13-34(61)14-4-29/h3-22,39-44,61H,1-2,23-28,52-57H2,(H4,58,59,60)/t39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPDSWTJWAWBSOFS-WGXSSYHUSA-N
XLogP0.61
TPSA389.32 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.08
LogP ≤ 50.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid
CID 118113563
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21120435
5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
CID 20832923
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 95048822

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 87736291) is [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc3ccc(OC(=O)[C@@H](N)Cc4ccc(OC(=O)[C@@H](N)Cc5ccc(O)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is PDSWTJWAWBSOFS-WGXSSYHUSA-N. The full InChI is InChI=1S/C51H59N9O12/c52-39(2-1-23-60-51(58)59)45(62)68-35-15-5-30(6-16-35)25-41(54)47(64)70-37-19-9-32(10-20-37)27-43(56)49(66)72-50(67)44(57)28-33-11-21-38(22-12-33)71-48(65)42(55)26-31-7-17-36(18-8-31)69-46(63)40(53)24-29-3-13-34(61)14-4-29/h3-22,39-44,61H,1-2,23-28,52-57H2,(H4,58,59,60)/t39-,40-,41-,42-,43-,44-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 990.08 g/mol, XLogP of 0.61, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 87736291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).