(4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C44H62N18O14S — CID 155048956

About (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 155048956) has the molecular formula C44H62N18O14S and a molecular weight of 1099.16 g/mol. Its IUPAC name is (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 155048956
• Molecular Formula: C44H62N18O14S
• Molecular Weight: 1099.16 g/mol
• Exact Mass: 1098.44
• IUPAC Name: (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCCS
• InChI: InChI=1S/C44H62N18O14S/c45-43(46)50-14-1-3-26(39(73)55-22-33(67)60-27(9-11-34(68)69)40(74)54-19-30(64)48-15-16-77)58-32(66)21-56-41(75)28(10-12-35(70)71)59-31(65)20-52-29(63)4-2-13-49-38(72)23-5-7-24(8-6-23)51-17-25-18-53-37-36(57-25)42(76)62-44(47)61-37/h5-8,18,26-28,51,77H,1-4,9-17,19-22H2,(H,48,64)(H,49,72)(H,52,63)(H,54,74)(H,55,73)(H,56,75)(H,58,66)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H4,45,46,50)(H3,47,53,61,62,76)/t26-,27-,28-/m0/s1
• InChIKey: SWSCSFBGHYZWBF-KCHLEUMXSA-N
• XLogP: -5.83
• TPSA: 510.48 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.16
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 155048956) is (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCCS.

What is the InChIKey of (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is SWSCSFBGHYZWBF-KCHLEUMXSA-N. The full InChI is InChI=1S/C44H62N18O14S/c45-43(46)50-14-1-3-26(39(73)55-22-33(67)60-27(9-11-34(68)69)40(74)54-19-30(64)48-15-16-77)58-32(66)21-56-41(75)28(10-12-35(70)71)59-31(65)20-52-29(63)4-2-13-49-38(72)23-5-7-24(8-6-23)51-17-25-18-53-37-36(57-25)42(76)62-44(47)61-37/h5-8,18,26-28,51,77H,1-4,9-17,19-22H2,(H,48,64)(H,49,72)(H,52,63)(H,54,74)(H,55,73)(H,56,75)(H,58,66)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H4,45,46,50)(H3,47,53,61,62,76)/t26-,27-,28-/m0/s1.

What are the key properties of (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1099.16 g/mol, XLogP of -5.83, 34 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]acetyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-oxo-1-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155048956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).