4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C67H102N20O29S3 — CID 137161226

About 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137161226) has the molecular formula C67H102N20O29S3 and a molecular weight of 1747.86 g/mol. Its IUPAC name is 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137161226
• Molecular Formula: C67H102N20O29S3
• Molecular Weight: 1747.86 g/mol
• Exact Mass: 1746.63
• IUPAC Name: 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C67H102N20O29S3/c1-28(76-46(96)5-4-16-69-59(108)31-6-8-32(9-7-31)70-17-33-18-73-55-50(79-33)65(114)87-67(68)86-55)56(105)83-37(25-117)60(109)74-21-47(97)80-34(10-13-44(94)71-19-40(90)51(101)53(103)42(92)23-88)62(111)77-29(2)57(106)82-36(12-15-49(99)100)63(112)78-30(3)58(107)84-38(26-118)61(110)75-22-48(98)81-35(64(113)85-39(27-119)66(115)116)11-14-45(95)72-20-41(91)52(102)54(104)43(93)24-89/h6-9,18,28-30,34-43,51-54,70,88-93,101-104,117-119H,4-5,10-17,19-27H2,1-3H3,(H,69,108)(H,71,94)(H,72,95)(H,74,109)(H,75,110)(H,76,96)(H,77,111)(H,78,112)(H,80,97)(H,81,98)(H,82,106)(H,83,105)(H,84,107)(H,85,113)(H,99,100)(H,115,116)(H3,68,73,86,87,114)
• InChIKey: VFHOFTPIWIDQDY-UHFFFAOYSA-N
• XLogP: -13.52
• TPSA: 793.88 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.86
LogP ≤ 5	-13.52
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 137161226) is 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VFHOFTPIWIDQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H102N20O29S3/c1-28(76-46(96)5-4-16-69-59(108)31-6-8-32(9-7-31)70-17-33-18-73-55-50(79-33)65(114)87-67(68)86-55)56(105)83-37(25-117)60(109)74-21-47(97)80-34(10-13-44(94)71-19-40(90)51(101)53(103)42(92)23-88)62(111)77-29(2)57(106)82-36(12-15-49(99)100)63(112)78-30(3)58(107)84-38(26-118)61(110)75-22-48(98)81-35(64(113)85-39(27-119)66(115)116)11-14-45(95)72-20-41(91)52(102)54(104)43(93)24-89/h6-9,18,28-30,34-43,51-54,70,88-93,101-104,117-119H,4-5,10-17,19-27H2,1-3H3,(H,69,108)(H,71,94)(H,72,95)(H,74,109)(H,75,110)(H,76,96)(H,77,111)(H,78,112)(H,80,97)(H,81,98)(H,82,106)(H,83,105)(H,84,107)(H,85,113)(H,99,100)(H,115,116)(H3,68,73,86,87,114).

What are the key properties of 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1747.86 g/mol, XLogP of -13.52, 54 rotatable bonds, 32 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[[2-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]propanoylamino]-5-[[1-[[1-[[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137161226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).