N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate

C54H82N14O16S3 — CID 158295048

About N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate

N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate (PubChem CID 158295048) has the molecular formula C54H82N14O16S3 and a molecular weight of 1279.53 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate
• PubChem CID: 158295048
• Molecular Formula: C54H82N14O16S3
• Molecular Weight: 1279.53 g/mol
• Exact Mass: 1278.52
• IUPAC Name: N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate
• SMILES: C1CC1.CC[C@H](C)[C@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O.COC(=O)c1cnc(SC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C43H68N12O12S2.C8H8N2O4S.C3H6/c1-5-22(4)35(54-40(64)28(50-36(60)25(44)19-68)16-23-8-10-24(56)11-9-23)42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-14-8(11)5-3-6(10(12)13)7(15-2)9-4-5;1-2-3-1/h8-11,21-22,25-31,35,56,68-69H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);3-4H,1-2H3;1-3H2/t22-,25-,26?,27-,28?,29-,30?,31-,35-;;/m0../s1
• InChIKey: GLURSOZATWGBBG-RGEITBMRSA-N
• XLogP: -1.48
• TPSA: 481.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.53
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate?

The IUPAC name of N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate (CID 158295048) is N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate.

What is the SMILES notation for N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate?

The canonical SMILES for N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate is C1CC1.CC[C@H](C)[C@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O.COC(=O)c1cnc(SC)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate?

The InChIKey is GLURSOZATWGBBG-RGEITBMRSA-N. The full InChI is InChI=1S/C43H68N12O12S2.C8H8N2O4S.C3H6/c1-5-22(4)35(54-40(64)28(50-36(60)25(44)19-68)16-23-8-10-24(56)11-9-23)42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-14-8(11)5-3-6(10(12)13)7(15-2)9-4-5;1-2-3-1/h8-11,21-22,25-31,35,56,68-69H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);3-4H,1-2H3;1-3H2/t22-,25-,26?,27-,28?,29-,30?,31-,35-;;/m0../s1.

What are the key properties of N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate?

N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate has a molecular weight of 1279.53 g/mol, XLogP of -1.48, 32 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;cyclopropane;methyl 6-methylsulfanyl-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 158295048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).