benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate

C25H37N5O4 — CID 58032859

IUPACbenzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCN1CC[C@@H](CC(=O)N[C@@H]2CCN(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)C2)C1
InChIInChI=1S/C25H37N5O4/c1-28-11-7-20(16-28)15-23(31)26-22-10-14-30(17-22)24(32)27-21-8-12-29(13-9-21)25(33)34-18-19-5-3-2-4-6-19/h2-6,20-22H,7-18H2,1H3,(H,26,31)(H,27,32)/t20-,22+/m0/s1
InChIKeyMPMNXBKTVRWYII-RBBKRZOGSA-N
MW471.60 g/mol
LogP2.03
Rot. Bonds6

About benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate

benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58032859) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58032859
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Namebenzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCN1CC[C@@H](CC(=O)N[C@@H]2CCN(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)C2)C1
InChIInChI=1S/C25H37N5O4/c1-28-11-7-20(16-28)15-23(31)26-22-10-14-30(17-22)24(32)27-21-8-12-29(13-9-21)25(33)34-18-19-5-3-2-4-6-19/h2-6,20-22H,7-18H2,1H3,(H,26,31)(H,27,32)/t20-,22+/m0/s1
InChIKeyMPMNXBKTVRWYII-RBBKRZOGSA-N
XLogP2.03
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 165176941

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate (CID 58032859) is benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate is CN1CC[C@@H](CC(=O)N[C@@H]2CCN(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)C2)C1.
What is the InChIKey of benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MPMNXBKTVRWYII-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-28-11-7-20(16-28)15-23(31)26-22-10-14-30(17-22)24(32)27-21-8-12-29(13-9-21)25(33)34-18-19-5-3-2-4-6-19/h2-6,20-22H,7-18H2,1H3,(H,26,31)(H,27,32)/t20-,22+/m0/s1.
What are the key properties of benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?
benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58032859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).