(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

C44H78N14O12 — CID 10240631

IUPAC(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@H](C)CC
InChIInChI=1S/C44H78N14O12/c1-8-25(5)36(57-41(68)35(24(3)4)56-34(63)22-51-27(7)61)42(69)55-31(23-59)39(66)53-29(17-18-33(45)62)38(65)52-28(14-10-11-19-49-26(6)60)37(64)54-30(15-12-20-50-44(46)47)43(70)58-21-13-16-32(58)40(67)48-9-2/h24-25,28-32,35-36,59H,8-23H2,1-7H3,(H2,45,62)(H,48,67)(H,49,60)(H,51,61)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,63)(H,57,68)(H4,46,47,50)/t25-,28+,29+,30+,31+,32+,35+,36-/m1/s1
InChIKeyYQGFVSQILCJZNA-VWFJIMBKSA-N
MW995.19 g/mol
LogP-4.52
Rot. Bonds32

About (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (PubChem CID 10240631) has the molecular formula C44H78N14O12 and a molecular weight of 995.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
PubChem CID10240631
Molecular FormulaC44H78N14O12
Molecular Weight995.19 g/mol
Exact Mass994.59
IUPAC Name(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@H](C)CC
InChIInChI=1S/C44H78N14O12/c1-8-25(5)36(57-41(68)35(24(3)4)56-34(63)22-51-27(7)61)42(69)55-31(23-59)39(66)53-29(17-18-33(45)62)38(65)52-28(14-10-11-19-49-26(6)60)37(64)54-30(15-12-20-50-44(46)47)43(70)58-21-13-16-32(58)40(67)48-9-2/h24-25,28-32,35-36,59H,8-23H2,1-7H3,(H2,45,62)(H,48,67)(H,49,60)(H,51,61)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,63)(H,57,68)(H4,46,47,50)/t25-,28+,29+,30+,31+,32+,35+,36-/m1/s1
InChIKeyYQGFVSQILCJZNA-VWFJIMBKSA-N
XLogP-4.52
TPSA409.93 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.19
LogP ≤ 5-4.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
CID 10191506
(2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10169581
(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-N-[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 10328595
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 11848671
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10212474
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 10011324
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 24809583
(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10196529
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[cyclohexanecarbonyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 11274742
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[hexanoyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10011343
(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 10213171
(2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
CID 10235216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (CID 10240631) is (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?
The InChIKey is YQGFVSQILCJZNA-VWFJIMBKSA-N. The full InChI is InChI=1S/C44H78N14O12/c1-8-25(5)36(57-41(68)35(24(3)4)56-34(63)22-51-27(7)61)42(69)55-31(23-59)39(66)53-29(17-18-33(45)62)38(65)52-28(14-10-11-19-49-26(6)60)37(64)54-30(15-12-20-50-44(46)47)43(70)58-21-13-16-32(58)40(67)48-9-2/h24-25,28-32,35-36,59H,8-23H2,1-7H3,(H2,45,62)(H,48,67)(H,49,60)(H,51,61)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,63)(H,57,68)(H4,46,47,50)/t25-,28+,29+,30+,31+,32+,35+,36-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide has a molecular weight of 995.19 g/mol, XLogP of -4.52, 32 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-6-acetamido-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 10240631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).