(2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C44H53N15O16S2 — CID 137046674

About (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 137046674) has the molecular formula C44H53N15O16S2 and a molecular weight of 1112.13 g/mol. Its IUPAC name is (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 137046674
• Molecular Formula: C44H53N15O16S2
• Molecular Weight: 1112.13 g/mol
• Exact Mass: 1111.32
• IUPAC Name: (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CO[C@]12NCN1C1=C(C(=O)C(NCCSSC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CNC(=O)CC[C@@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)=C(C)C1=O)[C@H]2COC(N)=O
• InChI: InChI=1S/C44H53N15O16S2/c1-18-30(34(64)29-22(15-75-43(47)73)44(74-2)52-17-59(44)32(29)33(18)63)48-9-10-76-77-16-26(41(71)72)56-38(67)25(11-28(61)62)55-37(66)23(45)14-50-27(60)8-7-24(40(69)70)54-36(65)19-3-5-20(6-4-19)49-12-21-13-51-35-31(53-21)39(68)58-42(46)57-35/h3-6,13,22-26,48-49,52H,7-12,14-17,45H2,1-2H3,(H2,47,73)(H,50,60)(H,54,65)(H,55,66)(H,56,67)(H,61,62)(H,69,70)(H,71,72)(H3,46,51,57,58,68)/t22-,23-,24-,25-,26-,44-/m1/s1
• InChIKey: QLSIGUQPUAGRSW-KMLFVNMDSA-N
• XLogP: -3.62
• TPSA: 486.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.13
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 137046674) is (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CO[C@]12NCN1C1=C(C(=O)C(NCCSSC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CNC(=O)CC[C@@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)=C(C)C1=O)[C@H]2COC(N)=O.

What is the InChIKey of (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is QLSIGUQPUAGRSW-KMLFVNMDSA-N. The full InChI is InChI=1S/C44H53N15O16S2/c1-18-30(34(64)29-22(15-75-43(47)73)44(74-2)52-17-59(44)32(29)33(18)63)48-9-10-76-77-16-26(41(71)72)56-38(67)25(11-28(61)62)55-37(66)23(45)14-50-27(60)8-7-24(40(69)70)54-36(65)19-3-5-20(6-4-19)49-12-21-13-51-35-31(53-21)39(68)58-42(46)57-35/h3-6,13,22-26,48-49,52H,7-12,14-17,45H2,1-2H3,(H2,47,73)(H,50,60)(H,54,65)(H,55,66)(H,56,67)(H,61,62)(H,69,70)(H,71,72)(H3,46,51,57,58,68)/t22-,23-,24-,25-,26-,44-/m1/s1.

What are the key properties of (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1112.13 g/mol, XLogP of -3.62, 28 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137046674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).