benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C33H45N7O6 — CID 46227880

IUPACbenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N7O6/c1-33(2,3)46-32(43)34-17-9-7-13-25(31(42)45-20-23-11-5-4-6-12-23)38-26(41)19-39(24-15-16-24)29-28-30(36-21-35-29)40(22-37-28)27-14-8-10-18-44-27/h4-6,11-12,21-22,24-25,27H,7-10,13-20H2,1-3H3,(H,34,43)(H,38,41)/t25-,27?/m0/s1
InChIKeyYPKXYCMQVPFYRG-PVCWFJFTSA-N
MW635.77 g/mol
LogP4.42
Rot. Bonds14

About benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 46227880) has the molecular formula C33H45N7O6 and a molecular weight of 635.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID46227880
Molecular FormulaC33H45N7O6
Molecular Weight635.77 g/mol
Exact Mass635.34
IUPAC Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N7O6/c1-33(2,3)46-32(43)34-17-9-7-13-25(31(42)45-20-23-11-5-4-6-12-23)38-26(41)19-39(24-15-16-24)29-28-30(36-21-35-29)40(22-37-28)27-14-8-10-18-44-27/h4-6,11-12,21-22,24-25,27H,7-10,13-20H2,1-3H3,(H,34,43)(H,38,41)/t25-,27?/m0/s1
InChIKeyYPKXYCMQVPFYRG-PVCWFJFTSA-N
XLogP4.42
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 46227880) is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is YPKXYCMQVPFYRG-PVCWFJFTSA-N. The full InChI is InChI=1S/C33H45N7O6/c1-33(2,3)46-32(43)34-17-9-7-13-25(31(42)45-20-23-11-5-4-6-12-23)38-26(41)19-39(24-15-16-24)29-28-30(36-21-35-29)40(22-37-28)27-14-8-10-18-44-27/h4-6,11-12,21-22,24-25,27H,7-10,13-20H2,1-3H3,(H,34,43)(H,38,41)/t25-,27?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 635.77 g/mol, XLogP of 4.42, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 46227880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).