(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide

C52H78N16O8 — CID 155520570

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C52H78N16O8/c1-6-32(2)45(65-49(75)40(61-33(3)69)12-9-29-59-51(54)55)50(76)63-41(47(73)62-42(13-10-30-60-52(56)57)48(74)64-43(46(53)72)31-35-16-25-39(70)26-17-35)11-7-8-28-58-44(71)27-18-34-14-19-36(20-15-34)66-67-37-21-23-38(24-22-37)68(4)5/h14-17,19-26,32,40-43,45,70H,6-13,18,27-31H2,1-5H3,(H2,53,72)(H,58,71)(H,61,69)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H4,54,55,59)(H4,56,57,60)/b67-66+/t32-,40-,41-,42-,43-,45-/m0/s1
InChIKeyCRNHVLOGXGLILC-OYXNKBPVSA-N
MW1055.30 g/mol
LogP1.42
Rot. Bonds33

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide (PubChem CID 155520570) has the molecular formula C52H78N16O8 and a molecular weight of 1055.30 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide
PubChem CID155520570
Molecular FormulaC52H78N16O8
Molecular Weight1055.30 g/mol
Exact Mass1054.62
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C52H78N16O8/c1-6-32(2)45(65-49(75)40(61-33(3)69)12-9-29-59-51(54)55)50(76)63-41(47(73)62-42(13-10-30-60-52(56)57)48(74)64-43(46(53)72)31-35-16-25-39(70)26-17-35)11-7-8-28-58-44(71)27-18-34-14-19-36(20-15-34)66-67-37-21-23-38(24-22-37)68(4)5/h14-17,19-26,32,40-43,45,70H,6-13,18,27-31H2,1-5H3,(H2,53,72)(H,58,71)(H,61,69)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H4,54,55,59)(H4,56,57,60)/b67-66+/t32-,40-,41-,42-,43-,45-/m0/s1
InChIKeyCRNHVLOGXGLILC-OYXNKBPVSA-N
XLogP1.42
TPSA394.68 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.30
LogP ≤ 51.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
Cycloaspeptide A
CID 11296670
Zyklophin
CID 45483651
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-1-{4-oxo-4-[4-(N-phenylpropanamido)piperidin-1-yl]butanehydrazido}-3-phenylpropan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635166
Bz--RYYRIK-NH2
CID 44456187
Tyr-D-Ala-Gly-NMePhe
CID 45483974
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11768458
(S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1-{2-[(1-phenethyl-piperidin-4-yl)-phenyl-carbamoyl]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-propionamide
CID 16046123
3-N3-C6H4CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2
CID 44297449
4-N3-C6H4CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2
CID 44297505
4-N3-C6H4CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2
CID 44297516
4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2
CID 44297517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide (CID 155520570) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide?
The InChIKey is CRNHVLOGXGLILC-OYXNKBPVSA-N. The full InChI is InChI=1S/C52H78N16O8/c1-6-32(2)45(65-49(75)40(61-33(3)69)12-9-29-59-51(54)55)50(76)63-41(47(73)62-42(13-10-30-60-52(56)57)48(74)64-43(46(53)72)31-35-16-25-39(70)26-17-35)11-7-8-28-58-44(71)27-18-34-14-19-36(20-15-34)66-67-37-21-23-38(24-22-37)68(4)5/h14-17,19-26,32,40-43,45,70H,6-13,18,27-31H2,1-5H3,(H2,53,72)(H,58,71)(H,61,69)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H4,54,55,59)(H4,56,57,60)/b67-66+/t32-,40-,41-,42-,43-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide has a molecular weight of 1055.30 g/mol, XLogP of 1.42, 33 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propanoylamino]hexanamide is sourced from PubChem (CID 155520570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).