(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid

C35H53N9O5 — CID 129073148

IUPAC(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)NCCCC[C@H](N)C(=O)O)CC4)ccc3OC)c12
InChIInChI=1S/C35H53N9O5/c1-3-4-6-16-39-33-32-28(40-35(37)41-33)14-17-44(32)24-26-22-25(12-13-29(26)49-2)23-42-18-20-43(21-19-42)31(46)11-8-10-30(45)38-15-7-5-9-27(36)34(47)48/h12-14,17,22,27H,3-11,15-16,18-21,23-24,36H2,1-2H3,(H,38,45)(H,47,48)(H3,37,39,40,41)/t27-/m0/s1
InChIKeyYUSGLUHWHDKMQI-MHZLTWQESA-N
MW679.87 g/mol
LogP3.19
Rot. Bonds20

About (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 129073148) has the molecular formula C35H53N9O5 and a molecular weight of 679.87 g/mol. Its IUPAC name is (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
PubChem CID129073148
Molecular FormulaC35H53N9O5
Molecular Weight679.87 g/mol
Exact Mass679.42
IUPAC Name(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)NCCCC[C@H](N)C(=O)O)CC4)ccc3OC)c12
InChIInChI=1S/C35H53N9O5/c1-3-4-6-16-39-33-32-28(40-35(37)41-33)14-17-44(32)24-26-22-25(12-13-29(26)49-2)23-42-18-20-43(21-19-42)31(46)11-8-10-30(45)38-15-7-5-9-27(36)34(47)48/h12-14,17,22,27H,3-11,15-16,18-21,23-24,36H2,1-2H3,(H,38,45)(H,47,48)(H3,37,39,40,41)/t27-/m0/s1
InChIKeyYUSGLUHWHDKMQI-MHZLTWQESA-N
XLogP3.19
TPSA193.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid (CID 129073148) is (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)NCCCC[C@H](N)C(=O)O)CC4)ccc3OC)c12.
What is the InChIKey of (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?
The InChIKey is YUSGLUHWHDKMQI-MHZLTWQESA-N. The full InChI is InChI=1S/C35H53N9O5/c1-3-4-6-16-39-33-32-28(40-35(37)41-33)14-17-44(32)24-26-22-25(12-13-29(26)49-2)23-42-18-20-43(21-19-42)31(46)11-8-10-30(45)38-15-7-5-9-27(36)34(47)48/h12-14,17,22,27H,3-11,15-16,18-21,23-24,36H2,1-2H3,(H,38,45)(H,47,48)(H3,37,39,40,41)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 679.87 g/mol, XLogP of 3.19, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[5-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 129073148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).