(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide

C37H63N15O8S — CID 121371638

IUPAC(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
SMILESCC(=O)c1ccc(C[C@H](NC(=O)COCCNC(=O)[C@@H](CS)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](C)CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C37H63N15O8S/c1-21(6-3-13-46-35(39)40)31(56)50-25(7-4-14-47-36(41)42)33(58)51-26(8-5-15-48-37(43)44)34(59)52-28(20-61)32(57)45-16-17-60-19-29(54)49-27(30(38)55)18-23-9-11-24(12-10-23)22(2)53/h9-12,21,25-28,61H,3-8,13-20H2,1-2H3,(H2,38,55)(H,45,57)(H,49,54)(H,50,56)(H,51,58)(H,52,59)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/t21-,25-,26-,27+,28-/m1/s1
InChIKeyITGPXSTWPCWSOG-HNEMLBOFSA-N
MW878.07 g/mol
LogP-4.28
Rot. Bonds30

About (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide

(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide (PubChem CID 121371638) has the molecular formula C37H63N15O8S and a molecular weight of 878.07 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
PubChem CID121371638
Molecular FormulaC37H63N15O8S
Molecular Weight878.07 g/mol
Exact Mass877.47
IUPAC Name(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
SMILESCC(=O)c1ccc(C[C@H](NC(=O)COCCNC(=O)[C@@H](CS)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](C)CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C37H63N15O8S/c1-21(6-3-13-46-35(39)40)31(56)50-25(7-4-14-47-36(41)42)33(58)51-26(8-5-15-48-37(43)44)34(59)52-28(20-61)32(57)45-16-17-60-19-29(54)49-27(30(38)55)18-23-9-11-24(12-10-23)22(2)53/h9-12,21,25-28,61H,3-8,13-20H2,1-2H3,(H2,38,55)(H,45,57)(H,49,54)(H,50,56)(H,51,58)(H,52,59)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/t21-,25-,26-,27+,28-/m1/s1
InChIKeyITGPXSTWPCWSOG-HNEMLBOFSA-N
XLogP-4.28
TPSA408.09 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.07
LogP ≤ 5-4.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide with MolForge

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Related Compounds

(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid
CID 146406144
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
CID 122461254
(2S)-2-acetamido-N-[(2S)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 101486042
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
CID 46882491
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146605412
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18486374
(2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide
CID 176870120
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155809119
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155813272
(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 175742391
(2R)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanamide
CID 175742359

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide (CID 121371638) is (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide is CC(=O)c1ccc(C[C@H](NC(=O)COCCNC(=O)[C@@H](CS)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](C)CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?
The InChIKey is ITGPXSTWPCWSOG-HNEMLBOFSA-N. The full InChI is InChI=1S/C37H63N15O8S/c1-21(6-3-13-46-35(39)40)31(56)50-25(7-4-14-47-36(41)42)33(58)51-26(8-5-15-48-37(43)44)34(59)52-28(20-61)32(57)45-16-17-60-19-29(54)49-27(30(38)55)18-23-9-11-24(12-10-23)22(2)53/h9-12,21,25-28,61H,3-8,13-20H2,1-2H3,(H2,38,55)(H,45,57)(H,49,54)(H,50,56)(H,51,58)(H,52,59)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/t21-,25-,26-,27+,28-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide?
(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide has a molecular weight of 878.07 g/mol, XLogP of -4.28, 30 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide is sourced from PubChem (CID 121371638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).