(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C45H63N11O8 — CID 73351559

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C45H63N11O8/c1-26(2)22-36(43(63)53-34(16-11-21-50-45(48)49)42(62)54-35(38(47)58)24-29-12-7-5-8-13-29)56-44(64)37(25-30-14-9-6-10-15-30)55-40(60)28(4)51-39(59)27(3)52-41(61)33(46)23-31-17-19-32(57)20-18-31/h5-10,12-15,17-20,26-28,33-37,57H,11,16,21-25,46H2,1-4H3,(H2,47,58)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H4,48,49,50)/t27-,28+,33-,34-,35-,36+,37-/m0/s1
InChIKeyWIHKAUBOWIAFHK-HJNCQLFFSA-N
MW886.07 g/mol
LogP-0.72
Rot. Bonds25

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 73351559) has the molecular formula C45H63N11O8 and a molecular weight of 886.07 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID73351559
Molecular FormulaC45H63N11O8
Molecular Weight886.07 g/mol
Exact Mass885.49
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C45H63N11O8/c1-26(2)22-36(43(63)53-34(16-11-21-50-45(48)49)42(62)54-35(38(47)58)24-29-12-7-5-8-13-29)56-44(64)37(25-30-14-9-6-10-15-30)55-40(60)28(4)51-39(59)27(3)52-41(61)33(46)23-31-17-19-32(57)20-18-31/h5-10,12-15,17-20,26-28,33-37,57H,11,16,21-25,46H2,1-4H3,(H2,47,58)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H4,48,49,50)/t27-,28+,33-,34-,35-,36+,37-/m0/s1
InChIKeyWIHKAUBOWIAFHK-HJNCQLFFSA-N
XLogP-0.72
TPSA328.34 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.07
LogP ≤ 5-0.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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 (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175798047
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175871034
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 19953983
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 25080198
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 19950608
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 96545033
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10148559
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10054163
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18240796
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18244769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 73351559) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is WIHKAUBOWIAFHK-HJNCQLFFSA-N. The full InChI is InChI=1S/C45H63N11O8/c1-26(2)22-36(43(63)53-34(16-11-21-50-45(48)49)42(62)54-35(38(47)58)24-29-12-7-5-8-13-29)56-44(64)37(25-30-14-9-6-10-15-30)55-40(60)28(4)51-39(59)27(3)52-41(61)33(46)23-31-17-19-32(57)20-18-31/h5-10,12-15,17-20,26-28,33-37,57H,11,16,21-25,46H2,1-4H3,(H2,47,58)(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H4,48,49,50)/t27-,28+,33-,34-,35-,36+,37-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 886.07 g/mol, XLogP of -0.72, 25 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 73351559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).