(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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide

C51H76N16O8 — CID 155525499

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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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)Cc1ccc(/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/C51H76N16O8/c1-6-31(2)44(64-48(74)39(60-32(3)68)12-9-27-58-50(53)54)49(75)62-40(11-7-8-26-57-43(70)30-34-14-18-35(19-15-34)65-66-36-20-22-37(23-21-36)67(4)5)46(72)61-41(13-10-28-59-51(55)56)47(73)63-42(45(52)71)29-33-16-24-38(69)25-17-33/h14-25,31,39-42,44,69H,6-13,26-30H2,1-5H3,(H2,52,71)(H,57,70)(H,60,68)(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H4,53,54,58)(H4,55,56,59)/b66-65+/t31-,39-,40-,41-,42-,44-/m0/s1
InChIKeyPUHQWQPHJZSPFH-BGDZGSFMSA-N
MW1041.27 g/mol
LogP1.03
Rot. Bonds32

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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide (PubChem CID 155525499) has the molecular formula C51H76N16O8 and a molecular weight of 1041.27 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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide
PubChem CID155525499
Molecular FormulaC51H76N16O8
Molecular Weight1041.27 g/mol
Exact Mass1040.60
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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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)Cc1ccc(/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/C51H76N16O8/c1-6-31(2)44(64-48(74)39(60-32(3)68)12-9-27-58-50(53)54)49(75)62-40(11-7-8-26-57-43(70)30-34-14-18-35(19-15-34)65-66-36-20-22-37(23-21-36)67(4)5)46(72)61-41(13-10-28-59-51(55)56)47(73)63-42(45(52)71)29-33-16-24-38(69)25-17-33/h14-25,31,39-42,44,69H,6-13,26-30H2,1-5H3,(H2,52,71)(H,57,70)(H,60,68)(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H4,53,54,58)(H4,55,56,59)/b66-65+/t31-,39-,40-,41-,42-,44-/m0/s1
InChIKeyPUHQWQPHJZSPFH-BGDZGSFMSA-N
XLogP1.03
TPSA394.68 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.27
LogP ≤ 51.03
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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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
(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
3-N3-C6H4CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2
CID 44297525

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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide (CID 155525499) 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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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)Cc1ccc(/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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide?
The InChIKey is PUHQWQPHJZSPFH-BGDZGSFMSA-N. The full InChI is InChI=1S/C51H76N16O8/c1-6-31(2)44(64-48(74)39(60-32(3)68)12-9-27-58-50(53)54)49(75)62-40(11-7-8-26-57-43(70)30-34-14-18-35(19-15-34)65-66-36-20-22-37(23-21-36)67(4)5)46(72)61-41(13-10-28-59-51(55)56)47(73)63-42(45(52)71)29-33-16-24-38(69)25-17-33/h14-25,31,39-42,44,69H,6-13,26-30H2,1-5H3,(H2,52,71)(H,57,70)(H,60,68)(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H4,53,54,58)(H4,55,56,59)/b66-65+/t31-,39-,40-,41-,42-,44-/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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide has a molecular weight of 1041.27 g/mol, XLogP of 1.03, 32 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-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide is sourced from PubChem (CID 155525499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).