(2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C45H57N15O7 — CID 167572345

About (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 167572345) has the molecular formula C45H57N15O7 and a molecular weight of 920.05 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 167572345
• Molecular Formula: C45H57N15O7
• Molecular Weight: 920.05 g/mol
• Exact Mass: 919.46
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: C=C1NC(N)=Nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCC4CCCN(CCNc5ccc(Cn6c(=O)[nH]c7c(N)nc(C)cc76)cn5)C4)C(=O)O)cc3)nc21
• InChI: InChI=1S/C45H57N15O7/c1-27-20-35-39(40(46)53-27)57-45(65)60(35)25-29-5-11-36(51-21-29)48-13-16-59-15-3-4-30(24-59)26-67-19-18-66-17-14-49-37(61)12-10-34(43(63)64)56-42(62)31-6-8-32(9-7-31)50-22-33-23-52-41-38(55-33)28(2)54-44(47)58-41/h5-9,11,20-21,23,30,34,50H,2-4,10,12-19,22,24-26H2,1H3,(H2,46,53)(H,48,51)(H,49,61)(H,56,62)(H,57,65)(H,63,64)(H3,47,52,54,58)/t30?,34-/m0/s1
• InChIKey: GBMTZDQOSHNJKY-WQMUIRCLSA-N
• XLogP: 1.92
• TPSA: 307.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.05
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 167572345) is (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid is C=C1NC(N)=Nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCC4CCCN(CCNc5ccc(Cn6c(=O)[nH]c7c(N)nc(C)cc76)cn5)C4)C(=O)O)cc3)nc21.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is GBMTZDQOSHNJKY-WQMUIRCLSA-N. The full InChI is InChI=1S/C45H57N15O7/c1-27-20-35-39(40(46)53-27)57-45(65)60(35)25-29-5-11-36(51-21-29)48-13-16-59-15-3-4-30(24-59)26-67-19-18-66-17-14-49-37(61)12-10-34(43(63)64)56-42(62)31-6-8-32(9-7-31)50-22-33-23-52-41-38(55-33)28(2)54-44(47)58-41/h5-9,11,20-21,23,30,34,50H,2-4,10,12-19,22,24-26H2,1H3,(H2,46,53)(H,48,51)(H,49,61)(H,56,62)(H,57,65)(H,63,64)(H3,47,52,54,58)/t30?,34-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 920.05 g/mol, XLogP of 1.92, 23 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-methylidene-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[1-[2-[[5-[(4-amino-6-methyl-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-pyridinyl]amino]ethyl]piperidin-3-yl]methoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).