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1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea

C21H36N4O4 — CID 159210926

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)16-9-10-18(27)23-11-7-6-8-15(20(28)24-16)12-17(26)19(14(3)4)25-21(29)22-5/h9-10,13-16,19H,6-8,11-12H2,1-5H3,(H,23,27)(H,24,28)(H2,22,25,29)/b10-9+/t15-,16-,19+/m1/s1
InChIKeyOFFXAUYWAGVKQC-JYVCNAGTSA-N
MW408.54 g/mol
LogP1.51
Rot. Bonds6

About 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea

1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea (PubChem CID 159210926) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
PubChem CID159210926
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)16-9-10-18(27)23-11-7-6-8-15(20(28)24-16)12-17(26)19(14(3)4)25-21(29)22-5/h9-10,13-16,19H,6-8,11-12H2,1-5H3,(H,23,27)(H,24,28)(H2,22,25,29)/b10-9+/t15-,16-,19+/m1/s1
InChIKeyOFFXAUYWAGVKQC-JYVCNAGTSA-N
XLogP1.51
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea?
The IUPAC name of 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea (CID 159210926) is 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea is CNC(=O)N[C@H](C(=O)C[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C.
What is the InChIKey of 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea?
The InChIKey is OFFXAUYWAGVKQC-JYVCNAGTSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-13(2)16-9-10-18(27)23-11-7-6-8-15(20(28)24-16)12-17(26)19(14(3)4)25-21(29)22-5/h9-10,13-16,19H,6-8,11-12H2,1-5H3,(H,23,27)(H,24,28)(H2,22,25,29)/b10-9+/t15-,16-,19+/m1/s1.
What are the key properties of 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea?
1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea has a molecular weight of 408.54 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea is sourced from PubChem (CID 159210926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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