methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

C30H44N8O11 — CID 15332291

IUPACmethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C30H44N8O11/c1-17-13-37(27(45)35-23(17)41)15-21(39)33-19(9-7-12-32-29(47)49-30(3,4)5)25(43)31-11-8-10-20(26(44)48-6)34-22(40)16-38-14-18(2)24(42)36-28(38)46/h13-14,19-20H,7-12,15-16H2,1-6H3,(H,31,43)(H,32,47)(H,33,39)(H,34,40)(H,35,41,45)(H,36,42,46)/t19-,20-/m0/s1
InChIKeyUPUKRMWOVIKNPU-PMACEKPBSA-N
MW692.73 g/mol
LogP-1.95
Rot. Bonds16

About methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (PubChem CID 15332291) has the molecular formula C30H44N8O11 and a molecular weight of 692.73 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
PubChem CID15332291
Molecular FormulaC30H44N8O11
Molecular Weight692.73 g/mol
Exact Mass692.31
IUPAC Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C30H44N8O11/c1-17-13-37(27(45)35-23(17)41)15-21(39)33-19(9-7-12-32-29(47)49-30(3,4)5)25(43)31-11-8-10-20(26(44)48-6)34-22(40)16-38-14-18(2)24(42)36-28(38)46/h13-14,19-20H,7-12,15-16H2,1-6H3,(H,31,43)(H,32,47)(H,33,39)(H,34,40)(H,35,41,45)(H,36,42,46)/t19-,20-/m0/s1
InChIKeyUPUKRMWOVIKNPU-PMACEKPBSA-N
XLogP-1.95
TPSA261.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (CID 15332291) is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is COC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)NC(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The InChIKey is UPUKRMWOVIKNPU-PMACEKPBSA-N. The full InChI is InChI=1S/C30H44N8O11/c1-17-13-37(27(45)35-23(17)41)15-21(39)33-19(9-7-12-32-29(47)49-30(3,4)5)25(43)31-11-8-10-20(26(44)48-6)34-22(40)16-38-14-18(2)24(42)36-28(38)46/h13-14,19-20H,7-12,15-16H2,1-6H3,(H,31,43)(H,32,47)(H,33,39)(H,34,40)(H,35,41,45)(H,36,42,46)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate has a molecular weight of 692.73 g/mol, XLogP of -1.95, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 15332291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).