(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide

C51H71N17O10S — CID 58753367

IUPAC(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide
SMILES[C-]#[N+]c1cc2cc(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]3CCN([C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)Nc4ccc(CC(N)=O)cc4)C3=O)ccc2s1
InChIInChI=1S/C51H71N17O10S/c1-26(60-40(70)18-14-31-13-17-38-33(23-31)25-41(57-6)79-38)43(72)65-35(9-7-20-58-50(53)54)48(77)63-29(4)45(74)67-37-19-22-68(49(37)78)30(5)46(75)61-28(3)44(73)66-36(10-8-21-59-51(55)56)47(76)62-27(2)42(71)64-34-15-11-32(12-16-34)24-39(52)69/h11-13,15-17,23,25-30,35-37H,7-10,14,18-22,24H2,1-5H3,(H2,52,69)(H,60,70)(H,61,75)(H,62,76)(H,63,77)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H4,53,54,58)(H4,55,56,59)/t26-,27-,28-,29-,30-,35-,36-,37+/m0/s1
InChIKeyDOIQRMZWSDVGOK-SXDMUGEESA-N
MW1114.30 g/mol
LogP-1.75
Rot. Bonds29

About (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide (PubChem CID 58753367) has the molecular formula C51H71N17O10S and a molecular weight of 1114.30 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide
PubChem CID58753367
Molecular FormulaC51H71N17O10S
Molecular Weight1114.30 g/mol
Exact Mass1113.53
IUPAC Name(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide
SMILES[C-]#[N+]c1cc2cc(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]3CCN([C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)Nc4ccc(CC(N)=O)cc4)C3=O)ccc2s1
InChIInChI=1S/C51H71N17O10S/c1-26(60-40(70)18-14-31-13-17-38-33(23-31)25-41(57-6)79-38)43(72)65-35(9-7-20-58-50(53)54)48(77)63-29(4)45(74)67-37-19-22-68(49(37)78)30(5)46(75)61-28(3)44(73)66-36(10-8-21-59-51(55)56)47(76)62-27(2)42(71)64-34-15-11-32(12-16-34)24-39(52)69/h11-13,15-17,23,25-30,35-37H,7-10,14,18-22,24H2,1-5H3,(H2,52,69)(H,60,70)(H,61,75)(H,62,76)(H,63,77)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H4,53,54,58)(H4,55,56,59)/t26-,27-,28-,29-,30-,35-,36-,37+/m0/s1
InChIKeyDOIQRMZWSDVGOK-SXDMUGEESA-N
XLogP-1.75
TPSA429.36 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.30
LogP ≤ 5-1.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 10124597
4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
CID 134354515
(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid
CID 67478137
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
CID 175747779
(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid
CID 172595481
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87970998
(2R)-N-[4-[bis[4-[[(2R)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87971140
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[(3S,6S,11E)-6-(2-carboxyethyl)-3-(2-methylpropyl)-2,5,8-trioxo-1,4,7-triazacyclotetradec-11-en-1-yl]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 102599466
N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170898534
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
CID 118708122
4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18484853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide (CID 58753367) is (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide is [C-]#[N+]c1cc2cc(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]3CCN([C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)Nc4ccc(CC(N)=O)cc4)C3=O)ccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide?
The InChIKey is DOIQRMZWSDVGOK-SXDMUGEESA-N. The full InChI is InChI=1S/C51H71N17O10S/c1-26(60-40(70)18-14-31-13-17-38-33(23-31)25-41(57-6)79-38)43(72)65-35(9-7-20-58-50(53)54)48(77)63-29(4)45(74)67-37-19-22-68(49(37)78)30(5)46(75)61-28(3)44(73)66-36(10-8-21-59-51(55)56)47(76)62-27(2)42(71)64-34-15-11-32(12-16-34)24-39(52)69/h11-13,15-17,23,25-30,35-37H,7-10,14,18-22,24H2,1-5H3,(H2,52,69)(H,60,70)(H,61,75)(H,62,76)(H,63,77)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H4,53,54,58)(H4,55,56,59)/t26-,27-,28-,29-,30-,35-,36-,37+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide?
(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide has a molecular weight of 1114.30 g/mol, XLogP of -1.75, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-(2-isocyano-1-benzothiophen-5-yl)propanoylamino]propanoyl]amino]pentanamide is sourced from PubChem (CID 58753367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).