(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide

C45H68N8O12 — CID 159196715

IUPAC(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)[C@H](N)CCCN=C(N)N)Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C45H68N8O12/c1-25(2)17-34(39(61)45(3,4)5)51-43(65)36(24-56)53-40(62)28(18-26-8-12-30(57)13-9-26)20-37(59)33(19-27-10-14-31(58)15-11-27)50-41(63)29(22-54)21-38(60)35(23-55)52-42(64)32(46)7-6-16-49-44(47)48/h8-15,25,28-29,32-36,54-58H,6-7,16-24,46H2,1-5H3,(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H4,47,48,49)/t28?,29-,32-,33-,34-,35-,36-/m1/s1
InChIKeyKOTGSDXPCUZCGA-VGXRAQNKSA-N
MW913.08 g/mol
LogP-1.01
Rot. Bonds28

About (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide

(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide (PubChem CID 159196715) has the molecular formula C45H68N8O12 and a molecular weight of 913.08 g/mol. Its IUPAC name is (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide
PubChem CID159196715
Molecular FormulaC45H68N8O12
Molecular Weight913.08 g/mol
Exact Mass912.50
IUPAC Name(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)[C@H](N)CCCN=C(N)N)Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C45H68N8O12/c1-25(2)17-34(39(61)45(3,4)5)51-43(65)36(24-56)53-40(62)28(18-26-8-12-30(57)13-9-26)20-37(59)33(19-27-10-14-31(58)15-11-27)50-41(63)29(22-54)21-38(60)35(23-55)52-42(64)32(46)7-6-16-49-44(47)48/h8-15,25,28-29,32-36,54-58H,6-7,16-24,46H2,1-5H3,(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H4,47,48,49)/t28?,29-,32-,33-,34-,35-,36-/m1/s1
InChIKeyKOTGSDXPCUZCGA-VGXRAQNKSA-N
XLogP-1.01
TPSA359.18 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 5-1.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102081522
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22703161
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175746564
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 22651584
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71424645
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18744499
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18244769
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 25092314
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 10677930
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145453981
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 19950608
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11228500

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide?
The IUPAC name of (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide (CID 159196715) is (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide.
What is the SMILES notation for (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide?
The canonical SMILES for (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide is CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)[C@H](N)CCCN=C(N)N)Cc1ccc(O)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide?
The InChIKey is KOTGSDXPCUZCGA-VGXRAQNKSA-N. The full InChI is InChI=1S/C45H68N8O12/c1-25(2)17-34(39(61)45(3,4)5)51-43(65)36(24-56)53-40(62)28(18-26-8-12-30(57)13-9-26)20-37(59)33(19-27-10-14-31(58)15-11-27)50-41(63)29(22-54)21-38(60)35(23-55)52-42(64)32(46)7-6-16-49-44(47)48/h8-15,25,28-29,32-36,54-58H,6-7,16-24,46H2,1-5H3,(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H4,47,48,49)/t28?,29-,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide?
(2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide has a molecular weight of 913.08 g/mol, XLogP of -1.01, 28 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[(2R,5R)-5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-N-[(2R)-3-hydroxy-1-oxo-1-[[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]propan-2-yl]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanamide is sourced from PubChem (CID 159196715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).